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

C126H171N25O35S3 — CID 161025682

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

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[3-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid (PubChem CID 161025682) has the molecular formula C126H171N25O35S3 and a molecular weight of 2692.09 g/mol. Its IUPAC name is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[3-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[3-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
• PubChem CID: 161025682
• Molecular Formula: C126H171N25O35S3
• Molecular Weight: 2692.09 g/mol
• Exact Mass: 2690.15
• IUPAC Name: 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[3-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid
• SMILES: C#CCCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](C)C(=O)C[C@H]1CSCc2cc3cc(c2)CSC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](Cc2cccc4ccccc24)CC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](CC)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)C[C@H](C(N)=O)CSC3
• InChI: InChI=1S/C126H171N25O35S3/c1-19-21-34-98(157)129-42-41-100(159)143(10)56-102(161)145(12)58-104(163)147(14)60-106(165)149(16)62-108(167)151(18)64-109(168)150(17)63-107(166)148(15)61-105(164)146(13)59-103(162)144(11)57-101(160)142(9)55-99(158)130-71(3)94(153)51-83-69-188-66-77-43-76-44-78(45-77)67-189-70-93(140-116(177)73(5)131-117(178)81(48-80-32-27-31-79-30-25-26-33-85(79)80)49-95(154)87(39-40-110(169)170)134-122(183)90(52-97(127)156)135-115(176)72(4)132-118(83)179)125(186)133-86(20-2)119(180)138-91(53-111(171)172)123(184)137-88(46-74-28-23-22-24-29-74)120(181)136-89(47-75-35-37-84(152)38-36-75)121(182)139-92(54-112(173)174)124(185)141-113(126(6,7)8)96(155)50-82(114(128)175)68-187-65-76/h1,22-33,35-38,43-45,71-73,81-83,86-93,113,152H,20-21,34,39-42,46-70H2,2-18H3,(H2,127,156)(H2,128,175)(H,129,157)(H,130,158)(H,131,178)(H,132,179)(H,133,186)(H,134,183)(H,135,176)(H,136,181)(H,137,184)(H,138,180)(H,139,182)(H,140,177)(H,141,185)(H,169,170)(H,171,172)(H,173,174)/t71-,72+,73+,81+,82-,83-,86-,87-,88-,89-,90-,91-,92-,93-,113+/m0/s1
• InChIKey: JVIRSFRNQIEHED-GZGYAXHPSA-N
• XLogP: -4.26
• TPSA: 850.92 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 35
• Rotatable Bonds: 46
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2692.09
LogP ≤ 5	-4.26
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[3-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid (CID 161025682) is 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[3-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid.

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

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

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

The InChIKey is JVIRSFRNQIEHED-GZGYAXHPSA-N. The full InChI is InChI=1S/C126H171N25O35S3/c1-19-21-34-98(157)129-42-41-100(159)143(10)56-102(161)145(12)58-104(163)147(14)60-106(165)149(16)62-108(167)151(18)64-109(168)150(17)63-107(166)148(15)61-105(164)146(13)59-103(162)144(11)57-101(160)142(9)55-99(158)130-71(3)94(153)51-83-69-188-66-77-43-76-44-78(45-77)67-189-70-93(140-116(177)73(5)131-117(178)81(48-80-32-27-31-79-30-25-26-33-85(79)80)49-95(154)87(39-40-110(169)170)134-122(183)90(52-97(127)156)135-115(176)72(4)132-118(83)179)125(186)133-86(20-2)119(180)138-91(53-111(171)172)123(184)137-88(46-74-28-23-22-24-29-74)120(181)136-89(47-75-35-37-84(152)38-36-75)121(182)139-92(54-112(173)174)124(185)141-113(126(6,7)8)96(155)50-82(114(128)175)68-187-65-76/h1,22-33,35-38,43-45,71-73,81-83,86-93,113,152H,20-21,34,39-42,46-70H2,2-18H3,(H2,127,156)(H2,128,175)(H,129,157)(H,130,158)(H,131,178)(H,132,179)(H,133,186)(H,134,183)(H,135,176)(H,136,181)(H,137,184)(H,138,180)(H,139,182)(H,140,177)(H,141,185)(H,169,170)(H,171,172)(H,173,174)/t71-,72+,73+,81+,82-,83-,86-,87-,88-,89-,90-,91-,92-,93-,113+/m0/s1.

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

3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[3-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid has a molecular weight of 2692.09 g/mol, XLogP of -4.26, 46 rotatable bonds, 19 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7R,10S,13S,16S,19S,22S,25S,28R,31R,34R,37S,40S,43R,46R)-40-(2-amino-2-oxoethyl)-19-benzyl-10-tert-butyl-7-carbamoyl-13,22-bis(carboxymethyl)-25-ethyl-16-[(4-hydroxyphenyl)methyl]-31,43-dimethyl-46-[(3S)-3-[[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[3-(pent-4-ynoylamino)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-2-oxobutyl]-34-(naphthalen-1-ylmethyl)-9,12,15,18,21,24,27,30,33,36,39,42,45-tridecaoxo-5,48,53-trithia-11,14,17,20,23,26,29,32,38,41,44-undecazatricyclo[26.23.3.13,50]pentapentaconta-1,3(55),50-trien-37-yl]propanoic acid is sourced from PubChem (CID 161025682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).