6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate

C242H347N39O37S16 — CID 159488496

IUPAC6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate
SMILESC.C.C.C.C.C.CC(C)c1nc(CN(C)C(=O)NC(C(=O)CC2CCN(C(=O)OCc3cncs3)CC2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)CCCCCC(=O)OCc2cncs2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)CCCNC(=O)OCc2cccs2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)N2CCC(CC(=O)OCc3cncs3)CC2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)N2CCN(C(=O)OCc3cccs3)CC2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(CC(=O)O)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CC(N)=O)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C41H53N5O6S2.C37H46N6O5S2.C37H45N5O6S2.2C25H37N5O4S2.C24H35N5O4S2.C24H36N4O4S2.C23H34N4O4S2.6CH4/c1-28(2)38-43-33(26-53-38)24-46(6)39(49)45-35(22-37(48)52-41(3,4)5)36(47)21-31(19-29-13-9-7-10-14-29)17-18-32(20-30-15-11-8-12-16-30)44-40(50)51-25-34-23-42-27-54-34;1-25(2)35-40-30(23-49-35)21-43(3)36(46)42-32(19-34(38)45)33(44)18-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-37(47)48-22-31-20-39-24-50-31;1-25(2)35-39-30(23-49-35)21-42(3)36(46)41-32(19-34(44)45)33(43)18-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)40-37(47)48-22-31-20-38-24-50-31;1-16(2)22(28-25(33)29(5)12-19-14-35-23(27-19)17(3)4)24(32)30-8-6-18(7-9-30)10-21(31)34-13-20-11-26-15-36-20;1-16(2)22(28-24(32)29(5)12-19-14-35-23(27-19)17(3)4)21(31)10-18-6-8-30(9-7-18)25(33)34-13-20-11-26-15-36-20;1-16(2)20(26-23(31)27(5)13-18-15-35-21(25-18)17(3)4)22(30)28-8-10-29(11-9-28)24(32)33-14-19-7-6-12-34-19;1-16(2)22(27-24(31)28(5)12-18-14-33-23(26-18)17(3)4)20(29)9-7-6-8-10-21(30)32-13-19-11-25-15-34-19;1-15(2)20(26-22(29)27(5)12-17-14-33-21(25-17)16(3)4)19(28)9-6-10-24-23(30)31-13-18-8-7-11-32-18;;;;;;/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,44,50)(H,45,49);4-13,20,23-25,28-29,32H,14-19,21-22H2,1-3H3,(H2,38,45)(H,41,47)(H,42,46);4-13,20,23-25,28-29,32H,14-19,21-22H2,1-3H3,(H,40,47)(H,41,46)(H,44,45);11,14-18,22H,6-10,12-13H2,1-5H3,(H,28,33);11,14-18,22H,6-10,12-13H2,1-5H3,(H,28,32);6-7,12,15-17,20H,8-11,13-14H2,1-5H3,(H,26,31);11,14-17,22H,6-10,12-13H2,1-5H3,(H,27,31);7-8,11,14-16,20H,6,9-10,12-13H2,1-5H3,(H,24,30)(H,26,29);6*1H4
InChIKeyLXWPOADGQRMANQ-UHFFFAOYSA-N
MW4907.75 g/mol
LogP48.06
Rot. Bonds111

About 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate

6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate (PubChem CID 159488496) has the molecular formula C242H347N39O37S16 and a molecular weight of 4907.75 g/mol. Its IUPAC name is 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate.

Molecular Properties

Compound Name6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate
PubChem CID159488496
Molecular FormulaC242H347N39O37S16
Molecular Weight4907.75 g/mol
Exact Mass4903.20
IUPAC Name6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate
SMILESC.C.C.C.C.C.CC(C)c1nc(CN(C)C(=O)NC(C(=O)CC2CCN(C(=O)OCc3cncs3)CC2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)CCCCCC(=O)OCc2cncs2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)CCCNC(=O)OCc2cccs2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)N2CCC(CC(=O)OCc3cncs3)CC2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)N2CCN(C(=O)OCc3cccs3)CC2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(CC(=O)O)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CC(N)=O)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIInChI=1S/C41H53N5O6S2.C37H46N6O5S2.C37H45N5O6S2.2C25H37N5O4S2.C24H35N5O4S2.C24H36N4O4S2.C23H34N4O4S2.6CH4/c1-28(2)38-43-33(26-53-38)24-46(6)39(49)45-35(22-37(48)52-41(3,4)5)36(47)21-31(19-29-13-9-7-10-14-29)17-18-32(20-30-15-11-8-12-16-30)44-40(50)51-25-34-23-42-27-54-34;1-25(2)35-40-30(23-49-35)21-43(3)36(46)42-32(19-34(38)45)33(44)18-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-37(47)48-22-31-20-39-24-50-31;1-25(2)35-39-30(23-49-35)21-42(3)36(46)41-32(19-34(44)45)33(43)18-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)40-37(47)48-22-31-20-38-24-50-31;1-16(2)22(28-25(33)29(5)12-19-14-35-23(27-19)17(3)4)24(32)30-8-6-18(7-9-30)10-21(31)34-13-20-11-26-15-36-20;1-16(2)22(28-24(32)29(5)12-19-14-35-23(27-19)17(3)4)21(31)10-18-6-8-30(9-7-18)25(33)34-13-20-11-26-15-36-20;1-16(2)20(26-23(31)27(5)13-18-15-35-21(25-18)17(3)4)22(30)28-8-10-29(11-9-28)24(32)33-14-19-7-6-12-34-19;1-16(2)22(27-24(31)28(5)12-18-14-33-23(26-18)17(3)4)20(29)9-7-6-8-10-21(30)32-13-19-11-25-15-34-19;1-15(2)20(26-22(29)27(5)12-17-14-33-21(25-17)16(3)4)19(28)9-6-10-24-23(30)31-13-18-8-7-11-32-18;;;;;;/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,44,50)(H,45,49);4-13,20,23-25,28-29,32H,14-19,21-22H2,1-3H3,(H2,38,45)(H,41,47)(H,42,46);4-13,20,23-25,28-29,32H,14-19,21-22H2,1-3H3,(H,40,47)(H,41,46)(H,44,45);11,14-18,22H,6-10,12-13H2,1-5H3,(H,28,33);11,14-18,22H,6-10,12-13H2,1-5H3,(H,28,32);6-7,12,15-17,20H,8-11,13-14H2,1-5H3,(H,26,31);11,14-17,22H,6-10,12-13H2,1-5H3,(H,27,31);7-8,11,14-16,20H,6,9-10,12-13H2,1-5H3,(H,24,30)(H,26,29);6*1H4
InChIKeyLXWPOADGQRMANQ-UHFFFAOYSA-N
XLogP48.06
TPSA953.91 Ų
H-Bond Donors14
H-Bond Acceptors66
Rotatable Bonds111
Heavy Atoms334
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004907.75
LogP ≤ 548.06
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1066

Analyze 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate with MolForge

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What is the IUPAC name of 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate?
The IUPAC name of 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate (CID 159488496) is 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate.
What is the SMILES notation for 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate?
The canonical SMILES for 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate is C.C.C.C.C.C.CC(C)c1nc(CN(C)C(=O)NC(C(=O)CC2CCN(C(=O)OCc3cncs3)CC2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)CCCCCC(=O)OCc2cncs2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)CCCNC(=O)OCc2cccs2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)N2CCC(CC(=O)OCc3cncs3)CC2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(C(=O)N2CCN(C(=O)OCc3cccs3)CC2)C(C)C)cs1.CC(C)c1nc(CN(C)C(=O)NC(CC(=O)O)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CC(=O)OC(C)(C)C)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CC(N)=O)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.
What is the InChIKey of 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate?
The InChIKey is LXWPOADGQRMANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O6S2.C37H46N6O5S2.C37H45N5O6S2.2C25H37N5O4S2.C24H35N5O4S2.C24H36N4O4S2.C23H34N4O4S2.6CH4/c1-28(2)38-43-33(26-53-38)24-46(6)39(49)45-35(22-37(48)52-41(3,4)5)36(47)21-31(19-29-13-9-7-10-14-29)17-18-32(20-30-15-11-8-12-16-30)44-40(50)51-25-34-23-42-27-54-34;1-25(2)35-40-30(23-49-35)21-43(3)36(46)42-32(19-34(38)45)33(44)18-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)41-37(47)48-22-31-20-39-24-50-31;1-25(2)35-39-30(23-49-35)21-42(3)36(46)41-32(19-34(44)45)33(43)18-28(16-26-10-6-4-7-11-26)14-15-29(17-27-12-8-5-9-13-27)40-37(47)48-22-31-20-38-24-50-31;1-16(2)22(28-25(33)29(5)12-19-14-35-23(27-19)17(3)4)24(32)30-8-6-18(7-9-30)10-21(31)34-13-20-11-26-15-36-20;1-16(2)22(28-24(32)29(5)12-19-14-35-23(27-19)17(3)4)21(31)10-18-6-8-30(9-7-18)25(33)34-13-20-11-26-15-36-20;1-16(2)20(26-23(31)27(5)13-18-15-35-21(25-18)17(3)4)22(30)28-8-10-29(11-9-28)24(32)33-14-19-7-6-12-34-19;1-16(2)22(27-24(31)28(5)12-18-14-33-23(26-18)17(3)4)20(29)9-7-6-8-10-21(30)32-13-19-11-25-15-34-19;1-15(2)20(26-22(29)27(5)12-17-14-33-21(25-17)16(3)4)19(28)9-6-10-24-23(30)31-13-18-8-7-11-32-18;;;;;;/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,44,50)(H,45,49);4-13,20,23-25,28-29,32H,14-19,21-22H2,1-3H3,(H2,38,45)(H,41,47)(H,42,46);4-13,20,23-25,28-29,32H,14-19,21-22H2,1-3H3,(H,40,47)(H,41,46)(H,44,45);11,14-18,22H,6-10,12-13H2,1-5H3,(H,28,33);11,14-18,22H,6-10,12-13H2,1-5H3,(H,28,32);6-7,12,15-17,20H,8-11,13-14H2,1-5H3,(H,26,31);11,14-17,22H,6-10,12-13H2,1-5H3,(H,27,31);7-8,11,14-16,20H,6,9-10,12-13H2,1-5H3,(H,24,30)(H,26,29);6*1H4.
What are the key properties of 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate?
6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate has a molecular weight of 4907.75 g/mol, XLogP of 48.06, 111 rotatable bonds, 14 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoic acid;tert-butyl 6-benzyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxo-10-phenyl-9-(1,3-thiazol-5-ylmethoxycarbonylamino)decanoate;methane;1,3-thiazol-5-ylmethyl N-[10-amino-5-benzyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7,10-dioxo-1-phenyldecan-2-yl]carbamate;1,3-thiazol-5-ylmethyl 2-[1-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperidin-4-yl]acetate;1,3-thiazol-5-ylmethyl 9-methyl-8-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-7-oxodecanoate;1,3-thiazol-5-ylmethyl 4-[4-methyl-3-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-2-oxopentyl]piperidine-1-carboxylate;thiophen-2-ylmethyl 4-[3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]piperazine-1-carboxylate;thiophen-2-ylmethyl N-[6-methyl-5-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]-4-oxoheptyl]carbamate is sourced from PubChem (CID 159488496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).