3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid

C99H130N20O31S3 — CID 156661288

About 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid (PubChem CID 156661288) has the molecular formula C99H130N20O31S3 and a molecular weight of 2192.44 g/mol. Its IUPAC name is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid
• PubChem CID: 156661288
• Molecular Formula: C99H130N20O31S3
• Molecular Weight: 2192.44 g/mol
• Exact Mass: 2190.84
• IUPAC Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid
• SMILES: C[C@H]1NC(=O)[C@@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSC3
• InChI: InChI=1S/C99H130N20O31S3/c1-53-86(138)107-69(40-75(100)121)93(145)105-64(22-24-77(123)124)88(140)110-68(39-61-16-11-15-60-14-9-10-17-63(60)61)90(142)102-54(2)87(139)114-74-52-153-49-59-35-57(34-58(36-59)48-152-51-73(96(148)103-53)104-76(122)43-116-26-28-117(44-81(131)132)30-32-119(46-83(135)136)33-31-118(29-27-116)45-82(133)134)47-151-50-72(85(101)137)113-98(150)84(99(3,4)5)115-95(147)71(42-80(129)130)112-92(144)67(38-56-18-20-62(120)21-19-56)108-91(143)66(37-55-12-7-6-8-13-55)109-94(146)70(41-79(127)128)111-89(141)65(106-97(74)149)23-25-78(125)126/h6-21,34-36,53-54,64-74,84,120H,22-33,37-52H2,1-5H3,(H2,100,121)(H2,101,137)(H,102,142)(H,103,148)(H,104,122)(H,105,145)(H,106,149)(H,107,138)(H,108,143)(H,109,146)(H,110,140)(H,111,141)(H,112,144)(H,113,150)(H,114,139)(H,115,147)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/t53-,54-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,84-/m1/s1
• InChIKey: ZYXGIGVYWRBLRB-RUYLCDMQSA-N
• XLogP: -4.61
• TPSA: 787.87 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2192.44
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

The IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid (CID 156661288) is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid.

What is the SMILES notation for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

The canonical SMILES for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid is C[C@H]1NC(=O)[C@@H](NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(N)=O)CSC3.

What is the InChIKey of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

The InChIKey is ZYXGIGVYWRBLRB-RUYLCDMQSA-N. The full InChI is InChI=1S/C99H130N20O31S3/c1-53-86(138)107-69(40-75(100)121)93(145)105-64(22-24-77(123)124)88(140)110-68(39-61-16-11-15-60-14-9-10-17-63(60)61)90(142)102-54(2)87(139)114-74-52-153-49-59-35-57(34-58(36-59)48-152-51-73(96(148)103-53)104-76(122)43-116-26-28-117(44-81(131)132)30-32-119(46-83(135)136)33-31-118(29-27-116)45-82(133)134)47-151-50-72(85(101)137)113-98(150)84(99(3,4)5)115-95(147)71(42-80(129)130)112-92(144)67(38-56-18-20-62(120)21-19-56)108-91(143)66(37-55-12-7-6-8-13-55)109-94(146)70(41-79(127)128)111-89(141)65(106-97(74)149)23-25-78(125)126/h6-21,34-36,53-54,64-74,84,120H,22-33,37-52H2,1-5H3,(H2,100,121)(H2,101,137)(H,102,142)(H,103,148)(H,104,122)(H,105,145)(H,106,149)(H,107,138)(H,108,143)(H,109,146)(H,110,140)(H,111,141)(H,112,144)(H,113,150)(H,114,139)(H,115,147)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)/t53-,54-,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,84-/m1/s1.

What are the key properties of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid?

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid has a molecular weight of 2192.44 g/mol, XLogP of -4.61, 28 rotatable bonds, 24 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34S,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-37-(2-carboxyethyl)-13,22-bis(carboxymethyl)-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-46-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5,48,53-trithia-8,11,14,17,20,23,26,29,32,35,38,41,44-tridecazatricyclo[26.23.3.13,50]pentapentaconta-1(51),2,50(55)-trien-25-yl]propanoic acid is sourced from PubChem (CID 156661288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).