benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate

C247H323N21O56 — CID 158277382

IUPACbenzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CCCCC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@H](Cc1ccccc1)C(=O)O.COC(=O)[C@H](CC(=O)[C@H](CCCCC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1.COC(=O)[C@H](CC(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)Cc1ccccc1.COC(=O)[C@H](N)Cc1ccccc1.N[C@@H](CCCCC(=O)[C@@H](N)CC(=O)O)C(=O)C[C@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1.[H]/N=C(\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@H](Cc1ccccc1)C(=O)OC)C(=O)c1ccccc1.[H]/N=C(\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)c1ccccc1.[H]/N=C(\CCC[C@H](NC(=O)OC(C)(C)C)C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C46H56N4O9.C38H52N2O10.C37H50N2O10.C29H34N4O5.C29H36N2O6.C21H32N2O5.C19H26N2O4.C18H24N2O5.C10H13NO2/c1-45(2,3)58-43(55)49-37(23-15-16-24-39(51)38(50-44(56)59-46(4,5)6)28-41(53)57-30-32-19-11-8-12-20-32)40(52)27-34(25-31-17-9-7-10-18-31)42(54)48-35-26-33-21-13-14-22-36(33)47-29-35;1-37(2,3)49-35(45)39-29(32(42)23-28(34(44)47-7)22-26-16-10-8-11-17-26)20-14-15-21-31(41)30(40-36(46)50-38(4,5)6)24-33(43)48-25-27-18-12-9-13-19-27;1-36(2,3)48-34(45)38-28(31(41)22-27(33(43)44)21-25-15-9-7-10-16-25)19-13-14-20-30(40)29(39-35(46)49-37(4,5)6)23-32(42)47-24-26-17-11-8-12-18-26;30-23(11-5-7-13-26(34)24(31)17-28(36)37)27(35)16-21(14-19-8-2-1-3-9-19)29(38)33-22-15-20-10-4-6-12-25(20)32-18-22;1-29(2,3)37-28(35)31-24(17-11-16-23(30)26(33)21-14-9-6-10-15-21)25(32)19-22(27(34)36-4)18-20-12-7-5-8-13-20;1-21(2,3)28-20(26)23-17(11-8-12-22)18(24)14-16(19(25)27-4)13-15-9-6-5-7-10-15;1-13(22)16(21-18(24)25-19(2,3)4)12-8-11-15(20)17(23)14-9-6-5-7-10-14;1-18(2,3)25-17(24)20-14(16(22)23)11-7-10-13(19)15(21)12-8-5-4-6-9-12;1-13-10(12)9(11)7-8-5-3-2-4-6-8/h7-14,17-22,26,29,34,37-38H,15-16,23-25,27-28,30H2,1-6H3,(H,48,54)(H,49,55)(H,50,56);8-13,16-19,28-30H,14-15,20-25H2,1-7H3,(H,39,45)(H,40,46);7-12,15-18,27-29H,13-14,19-24H2,1-6H3,(H,38,45)(H,39,46)(H,43,44);1-4,6,8-10,12,15,18,21,23-24H,5,7,11,13-14,16-17,30-31H2,(H,33,38)(H,36,37);5-10,12-15,22,24,30H,11,16-19H2,1-4H3,(H,31,35);5-7,9-10,16-17H,8,11-14,22H2,1-4H3,(H,23,26);5-7,9-10,16,20H,8,11-12H2,1-4H3,(H,21,24);4-6,8-9,14,19H,7,10-11H2,1-3H3,(H,20,24)(H,22,23);2-6,9H,7,11H2,1H3/b;;;;30-23+;;20-15+;19-13+;/t34-,37-,38-;28-,29-,30-;27-,28-,29-;21-,23-,24-;22-,24-;16-,17-;16-;14-;9-/m000000001/s1
InChIKeyGJTVWZHRHJGFIL-TYPRXTNQSA-N
MW4482.39 g/mol
LogP38.12
Rot. Bonds112

About benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate

benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate (PubChem CID 158277382) has the molecular formula C247H323N21O56 and a molecular weight of 4482.39 g/mol. Its IUPAC name is benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate.

Molecular Properties

Compound Namebenzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate
PubChem CID158277382
Molecular FormulaC247H323N21O56
Molecular Weight4482.39 g/mol
Exact Mass4479.31
IUPAC Namebenzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CCCCC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@H](Cc1ccccc1)C(=O)O.COC(=O)[C@H](CC(=O)[C@H](CCCCC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1.COC(=O)[C@H](CC(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)Cc1ccccc1.COC(=O)[C@H](N)Cc1ccccc1.N[C@@H](CCCCC(=O)[C@@H](N)CC(=O)O)C(=O)C[C@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1.[H]/N=C(\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@H](Cc1ccccc1)C(=O)OC)C(=O)c1ccccc1.[H]/N=C(\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)c1ccccc1.[H]/N=C(\CCC[C@H](NC(=O)OC(C)(C)C)C(C)=O)C(=O)c1ccccc1
InChIInChI=1S/C46H56N4O9.C38H52N2O10.C37H50N2O10.C29H34N4O5.C29H36N2O6.C21H32N2O5.C19H26N2O4.C18H24N2O5.C10H13NO2/c1-45(2,3)58-43(55)49-37(23-15-16-24-39(51)38(50-44(56)59-46(4,5)6)28-41(53)57-30-32-19-11-8-12-20-32)40(52)27-34(25-31-17-9-7-10-18-31)42(54)48-35-26-33-21-13-14-22-36(33)47-29-35;1-37(2,3)49-35(45)39-29(32(42)23-28(34(44)47-7)22-26-16-10-8-11-17-26)20-14-15-21-31(41)30(40-36(46)50-38(4,5)6)24-33(43)48-25-27-18-12-9-13-19-27;1-36(2,3)48-34(45)38-28(31(41)22-27(33(43)44)21-25-15-9-7-10-16-25)19-13-14-20-30(40)29(39-35(46)49-37(4,5)6)23-32(42)47-24-26-17-11-8-12-18-26;30-23(11-5-7-13-26(34)24(31)17-28(36)37)27(35)16-21(14-19-8-2-1-3-9-19)29(38)33-22-15-20-10-4-6-12-25(20)32-18-22;1-29(2,3)37-28(35)31-24(17-11-16-23(30)26(33)21-14-9-6-10-15-21)25(32)19-22(27(34)36-4)18-20-12-7-5-8-13-20;1-21(2,3)28-20(26)23-17(11-8-12-22)18(24)14-16(19(25)27-4)13-15-9-6-5-7-10-15;1-13(22)16(21-18(24)25-19(2,3)4)12-8-11-15(20)17(23)14-9-6-5-7-10-14;1-18(2,3)25-17(24)20-14(16(22)23)11-7-10-13(19)15(21)12-8-5-4-6-9-12;1-13-10(12)9(11)7-8-5-3-2-4-6-8/h7-14,17-22,26,29,34,37-38H,15-16,23-25,27-28,30H2,1-6H3,(H,48,54)(H,49,55)(H,50,56);8-13,16-19,28-30H,14-15,20-25H2,1-7H3,(H,39,45)(H,40,46);7-12,15-18,27-29H,13-14,19-24H2,1-6H3,(H,38,45)(H,39,46)(H,43,44);1-4,6,8-10,12,15,18,21,23-24H,5,7,11,13-14,16-17,30-31H2,(H,33,38)(H,36,37);5-10,12-15,22,24,30H,11,16-19H2,1-4H3,(H,31,35);5-7,9-10,16-17H,8,11-14,22H2,1-4H3,(H,23,26);5-7,9-10,16,20H,8,11-12H2,1-4H3,(H,21,24);4-6,8-9,14,19H,7,10-11H2,1-3H3,(H,20,24)(H,22,23);2-6,9H,7,11H2,1H3/b;;;;30-23+;;20-15+;19-13+;/t34-,37-,38-;28-,29-,30-;27-,28-,29-;21-,23-,24-;22-,24-;16-,17-;16-;14-;9-/m000000001/s1
InChIKeyGJTVWZHRHJGFIL-TYPRXTNQSA-N
XLogP38.12
TPSA1177.89 Ų
H-Bond Donors22
H-Bond Acceptors62
Rotatable Bonds112
Heavy Atoms324
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004482.39
LogP ≤ 538.12
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1062

Analyze benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 164627021
4-O-benzyl 1-O-methyl (2S)-2-[[2-[[2-oxo-2-[(2S)-1-[2-(quinoline-4-carbonylamino)acetyl]pyrrolidin-2-yl]acetyl]amino]acetyl]amino]butanedioate
CID 164620674
US10730832, Example 97
CID 145422561
US10730832, Example 49
CID 145422614
US10730832, Example 93
CID 145422634
US10730832, Example 44
CID 145422641
US10730832, Example 56
CID 145422670
US10730832, Example 98
CID 145422711
US10730832, Example 53
CID 145422727
US10730832, Example 101
CID 145422735
US10730832, Example 106
CID 145422741
US10730832, Example 52
CID 145422744

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate?
The IUPAC name of benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate (CID 158277382) is benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate.
What is the SMILES notation for benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate?
The canonical SMILES for benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate is CC(C)(C)OC(=O)N[C@@H](CCCCC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1.CC(C)(C)OC(=O)N[C@@H](CCCCC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)C[C@H](Cc1ccccc1)C(=O)O.COC(=O)[C@H](CC(=O)[C@H](CCCCC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)Cc1ccccc1.COC(=O)[C@H](CC(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)Cc1ccccc1.COC(=O)[C@H](N)Cc1ccccc1.N[C@@H](CCCCC(=O)[C@@H](N)CC(=O)O)C(=O)C[C@H](Cc1ccccc1)C(=O)Nc1cnc2ccccc2c1.[H]/N=C(\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)C[C@H](Cc1ccccc1)C(=O)OC)C(=O)c1ccccc1.[H]/N=C(\CCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)c1ccccc1.[H]/N=C(\CCC[C@H](NC(=O)OC(C)(C)C)C(C)=O)C(=O)c1ccccc1.
What is the InChIKey of benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate?
The InChIKey is GJTVWZHRHJGFIL-TYPRXTNQSA-N. The full InChI is InChI=1S/C46H56N4O9.C38H52N2O10.C37H50N2O10.C29H34N4O5.C29H36N2O6.C21H32N2O5.C19H26N2O4.C18H24N2O5.C10H13NO2/c1-45(2,3)58-43(55)49-37(23-15-16-24-39(51)38(50-44(56)59-46(4,5)6)28-41(53)57-30-32-19-11-8-12-20-32)40(52)27-34(25-31-17-9-7-10-18-31)42(54)48-35-26-33-21-13-14-22-36(33)47-29-35;1-37(2,3)49-35(45)39-29(32(42)23-28(34(44)47-7)22-26-16-10-8-11-17-26)20-14-15-21-31(41)30(40-36(46)50-38(4,5)6)24-33(43)48-25-27-18-12-9-13-19-27;1-36(2,3)48-34(45)38-28(31(41)22-27(33(43)44)21-25-15-9-7-10-16-25)19-13-14-20-30(40)29(39-35(46)49-37(4,5)6)23-32(42)47-24-26-17-11-8-12-18-26;30-23(11-5-7-13-26(34)24(31)17-28(36)37)27(35)16-21(14-19-8-2-1-3-9-19)29(38)33-22-15-20-10-4-6-12-25(20)32-18-22;1-29(2,3)37-28(35)31-24(17-11-16-23(30)26(33)21-14-9-6-10-15-21)25(32)19-22(27(34)36-4)18-20-12-7-5-8-13-20;1-21(2,3)28-20(26)23-17(11-8-12-22)18(24)14-16(19(25)27-4)13-15-9-6-5-7-10-15;1-13(22)16(21-18(24)25-19(2,3)4)12-8-11-15(20)17(23)14-9-6-5-7-10-14;1-18(2,3)25-17(24)20-14(16(22)23)11-7-10-13(19)15(21)12-8-5-4-6-9-12;1-13-10(12)9(11)7-8-5-3-2-4-6-8/h7-14,17-22,26,29,34,37-38H,15-16,23-25,27-28,30H2,1-6H3,(H,48,54)(H,49,55)(H,50,56);8-13,16-19,28-30H,14-15,20-25H2,1-7H3,(H,39,45)(H,40,46);7-12,15-18,27-29H,13-14,19-24H2,1-6H3,(H,38,45)(H,39,46)(H,43,44);1-4,6,8-10,12,15,18,21,23-24H,5,7,11,13-14,16-17,30-31H2,(H,33,38)(H,36,37);5-10,12-15,22,24,30H,11,16-19H2,1-4H3,(H,31,35);5-7,9-10,16-17H,8,11-14,22H2,1-4H3,(H,23,26);5-7,9-10,16,20H,8,11-12H2,1-4H3,(H,21,24);4-6,8-9,14,19H,7,10-11H2,1-3H3,(H,20,24)(H,22,23);2-6,9H,7,11H2,1H3/b;;;;30-23+;;20-15+;19-13+;/t34-,37-,38-;28-,29-,30-;27-,28-,29-;21-,23-,24-;22-,24-;16-,17-;16-;14-;9-/m000000001/s1.
What are the key properties of benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate?
benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate has a molecular weight of 4482.39 g/mol, XLogP of 38.12, 112 rotatable bonds, 22 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,9S,12S)-12-benzyl-3,9-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoate;(2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10,13-trioxo-13-phenylmethoxytridecanoic acid;13-O-benzyl 1-O-methyl (2S,5S,11S)-2-benzyl-5,11-bis[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxotridecanedioate;tert-butyl N-[(3S)-7-imino-2,8-dioxo-8-phenyloctan-3-yl]carbamate;(3S,9S,12S)-3,9-diamino-12-benzyl-4,10,13-trioxo-13-(quinolin-3-ylamino)tridecanoic acid;(2S)-6-imino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-phenylheptanoic acid;methyl (2S,5S)-8-amino-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooctanoate;methyl (2R)-2-amino-3-phenylpropanoate;methyl (2S,5S)-2-benzyl-9-imino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,10-dioxo-10-phenyldecanoate is sourced from PubChem (CID 158277382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).