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

C70H92Cl2FN17O17S2 — CID 153361366

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

3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3R)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid (PubChem CID 153361366) has the molecular formula C70H92Cl2FN17O17S2 and a molecular weight of 1597.65 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3R)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3R)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid
• PubChem CID: 153361366
• Molecular Formula: C70H92Cl2FN17O17S2
• Molecular Weight: 1597.65 g/mol
• Exact Mass: 1595.57
• IUPAC Name: 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3R)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid
• SMILES: C[C@@H](N)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cccc(Cl)c2Cl)NC(=O)[C@H](C2CCCC2)NC1=O
• InChI: InChI=1S/C70H92Cl2FN17O17S2/c1-35(74)27-55(93)90-26-6-12-53(90)68(106)85-48(28-36-13-16-41(91)17-14-36)64(102)88-52-34-109-108-33-51(60(75)98)87-63(101)47(20-22-57(96)97)83-66(104)50(30-39-32-80-44-18-15-40(73)31-42(39)44)84-62(100)46(19-21-56(94)95)81-54(92)23-25-78-61(99)45(11-5-24-79-70(76)77)82-65(103)49(29-38-9-4-10-43(71)58(38)72)86-69(107)59(89-67(52)105)37-7-2-3-8-37/h4,9-10,13-18,31-32,35,37,45-53,59,80,91H,2-3,5-8,11-12,19-30,33-34,74H2,1H3,(H2,75,98)(H,78,99)(H,81,92)(H,82,103)(H,83,104)(H,84,100)(H,85,106)(H,86,107)(H,87,101)(H,88,102)(H,89,105)(H,94,95)(H,96,97)(H4,76,77,79)/t35-,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+/m1/s1
• InChIKey: ALCMIMSNDUXVEG-RPKABKIDSA-N
• XLogP: -0.20
• TPSA: 555.44 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1597.65
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3R)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid (CID 153361366) is 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3R)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid.

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

The canonical SMILES for 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3R)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid is C[C@@H](N)CC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](CCC(=O)O)NC(=O)CCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2cccc(Cl)c2Cl)NC(=O)[C@H](C2CCCC2)NC1=O.

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

The InChIKey is ALCMIMSNDUXVEG-RPKABKIDSA-N. The full InChI is InChI=1S/C70H92Cl2FN17O17S2/c1-35(74)27-55(93)90-26-6-12-53(90)68(106)85-48(28-36-13-16-41(91)17-14-36)64(102)88-52-34-109-108-33-51(60(75)98)87-63(101)47(20-22-57(96)97)83-66(104)50(30-39-32-80-44-18-15-40(73)31-42(39)44)84-62(100)46(19-21-56(94)95)81-54(92)23-25-78-61(99)45(11-5-24-79-70(76)77)82-65(103)49(29-38-9-4-10-43(71)58(38)72)86-69(107)59(89-67(52)105)37-7-2-3-8-37/h4,9-10,13-18,31-32,35,37,45-53,59,80,91H,2-3,5-8,11-12,19-30,33-34,74H2,1H3,(H2,75,98)(H,78,99)(H,81,92)(H,82,103)(H,83,104)(H,84,100)(H,85,106)(H,86,107)(H,87,101)(H,88,102)(H,89,105)(H,94,95)(H,96,97)(H4,76,77,79)/t35-,45+,46+,47+,48+,49+,50+,51+,52+,53+,59+/m1/s1.

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

3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3R)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid has a molecular weight of 1597.65 g/mol, XLogP of -0.20, 24 rotatable bonds, 18 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,13S,20S,23S,26S,29R)-29-[[(2S)-2-[[(2S)-1-[(3R)-3-aminobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-7-(2-carboxyethyl)-26-cyclopentyl-20-[3-(diaminomethylideneamino)propyl]-23-[(2,3-dichlorophenyl)methyl]-10-[(5-fluoro-1H-indol-3-yl)methyl]-6,9,12,15,19,22,25,28-octaoxo-1,2-dithia-5,8,11,14,18,21,24,27-octazacyclotriacont-13-yl]propanoic acid is sourced from PubChem (CID 153361366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).