3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid

C66H90Cl2N18O17S2 — CID 153361333

About 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid

3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid (PubChem CID 153361333) has the molecular formula C66H90Cl2N18O17S2 and a molecular weight of 1542.59 g/mol. Its IUPAC name is 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid
• PubChem CID: 153361333
• Molecular Formula: C66H90Cl2N18O17S2
• Molecular Weight: 1542.59 g/mol
• Exact Mass: 1540.55
• IUPAC Name: 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(CCN)C(=O)CCN)CSSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cccc(Cl)c2Cl)NC1=O
• InChI: InChI=1S/C66H90Cl2N18O17S2/c1-34(2)56-65(103)82-46(28-36-7-5-9-40(67)55(36)68)62(100)79-42(11-6-24-75-66(72)73)58(96)74-25-21-50(88)77-43(16-18-53(91)92)59(97)81-47(29-37-30-76-41-10-4-3-8-39(37)41)63(101)80-44(17-19-54(93)94)60(98)83-48(57(71)95)32-104-105-33-49(64(102)85-56)84-61(99)45(27-35-12-14-38(87)15-13-35)78-51(89)31-86(26-23-70)52(90)20-22-69/h3-5,7-10,12-15,30,34,42-49,56,76,87H,6,11,16-29,31-33,69-70H2,1-2H3,(H2,71,95)(H,74,96)(H,77,88)(H,78,89)(H,79,100)(H,80,101)(H,81,97)(H,82,103)(H,83,98)(H,84,99)(H,85,102)(H,91,92)(H,93,94)(H4,72,73,75)/t42-,43-,44-,45-,46-,47-,48+,49-,56-/m0/s1
• InChIKey: NHHXWWFTZJHTHB-RDNPKVPPSA-N
• XLogP: -2.47
• TPSA: 581.46 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.59
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

The IUPAC name of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid (CID 153361333) is 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid.

What is the SMILES notation for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

The canonical SMILES for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid is CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CN(CCN)C(=O)CCN)CSSC[C@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cccc(Cl)c2Cl)NC1=O.

What is the InChIKey of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

The InChIKey is NHHXWWFTZJHTHB-RDNPKVPPSA-N. The full InChI is InChI=1S/C66H90Cl2N18O17S2/c1-34(2)56-65(103)82-46(28-36-7-5-9-40(67)55(36)68)62(100)79-42(11-6-24-75-66(72)73)58(96)74-25-21-50(88)77-43(16-18-53(91)92)59(97)81-47(29-37-30-76-41-10-4-3-8-39(37)41)63(101)80-44(17-19-54(93)94)60(98)83-48(57(71)95)32-104-105-33-49(64(102)85-56)84-61(99)45(27-35-12-14-38(87)15-13-35)78-51(89)31-86(26-23-70)52(90)20-22-69/h3-5,7-10,12-15,30,34,42-49,56,76,87H,6,11,16-29,31-33,69-70H2,1-2H3,(H2,71,95)(H,74,96)(H,77,88)(H,78,89)(H,79,100)(H,80,101)(H,81,97)(H,82,103)(H,83,98)(H,84,99)(H,85,102)(H,91,92)(H,93,94)(H4,72,73,75)/t42-,43-,44-,45-,46-,47-,48+,49-,56-/m0/s1.

What are the key properties of 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid?

3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid has a molecular weight of 1542.59 g/mol, XLogP of -2.47, 27 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[2-[2-aminoethyl(3-aminopropanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,15,19,22,25,28-octaoxo-26-propan-2-yl-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid is sourced from PubChem (CID 153361333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).