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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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

C178H230N26O26S10 — CID 158024097

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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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
SMILESCC(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(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.CC(OC(C)(C)C)C(NC(=O)N(C)Cc1cncs1)C(=O)CC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C41H53N5O6S2.C38H49N5O5S2.C37H46N6O5S2.C37H45N5O6S2.C25H37N5O4S2/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;1-27(48-38(2,3)4)35(42-36(45)43(5)23-32-21-39-25-49-32)34(44)20-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)41-37(46)47-24-33-22-40-26-50-33;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(28-24(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/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,44,50)(H,45,49);6-15,21-22,25-27,30-31,35H,16-20,23-24H2,1-5H3,(H,41,46)(H,42,45);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,28,32)
InChIKeyFGKFMJPBSHWBFW-UHFFFAOYSA-N
MW3470.62 g/mol
LogP33.54
Rot. Bonds85

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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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

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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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 (PubChem CID 158024097) has the molecular formula C178H230N26O26S10 and a molecular weight of 3470.62 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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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.

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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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
PubChem CID158024097
Molecular FormulaC178H230N26O26S10
Molecular Weight3470.62 g/mol
Exact Mass3467.47
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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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
SMILESCC(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(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.CC(OC(C)(C)C)C(NC(=O)N(C)Cc1cncs1)C(=O)CC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C41H53N5O6S2.C38H49N5O5S2.C37H46N6O5S2.C37H45N5O6S2.C25H37N5O4S2/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;1-27(48-38(2,3)4)35(42-36(45)43(5)23-32-21-39-25-49-32)34(44)20-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)41-37(46)47-24-33-22-40-26-50-33;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(28-24(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/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,44,50)(H,45,49);6-15,21-22,25-27,30-31,35H,16-20,23-24H2,1-5H3,(H,41,46)(H,42,45);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,28,32)
InChIKeyFGKFMJPBSHWBFW-UHFFFAOYSA-N
XLogP33.54
TPSA674.73 Ų
H-Bond Donors11
H-Bond Acceptors45
Rotatable Bonds85
Heavy Atoms240
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003470.62
LogP ≤ 533.54
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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 with MolForge

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Related Compounds

Frequently Asked Questions

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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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?
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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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 (CID 158024097) 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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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.
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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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?
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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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 is 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(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.CC(OC(C)(C)C)C(NC(=O)N(C)Cc1cncs1)C(=O)CC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1.
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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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?
The InChIKey is FGKFMJPBSHWBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53N5O6S2.C38H49N5O5S2.C37H46N6O5S2.C37H45N5O6S2.C25H37N5O4S2/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;1-27(48-38(2,3)4)35(42-36(45)43(5)23-32-21-39-25-49-32)34(44)20-30(18-28-12-8-6-9-13-28)16-17-31(19-29-14-10-7-11-15-29)41-37(46)47-24-33-22-40-26-50-33;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(28-24(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/h7-16,23,26-28,31-32,35H,17-22,24-25H2,1-6H3,(H,44,50)(H,45,49);6-15,21-22,25-27,30-31,35H,16-20,23-24H2,1-5H3,(H,41,46)(H,42,45);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,28,32).
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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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?
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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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 has a molecular weight of 3470.62 g/mol, XLogP of 33.54, 85 rotatable bonds, 11 hydrogen bond donors, and 45 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;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 N-[5-benzyl-9-[(2-methylpropan-2-yl)oxy]-8-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]-7-oxo-1-phenyldecan-2-yl]carbamate;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 is sourced from PubChem (CID 158024097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).