3-[(4R,7S,10S,13S,20S,23S,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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

C70H91FN18O17S2 — CID 153361116

About 3-[(4R,7S,10S,13S,20S,23S,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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 153361116) has the molecular formula C70H91FN18O17S2 and a molecular weight of 1539.74 g/mol. Its IUPAC name is 3-[(4R,7S,10S,13S,20S,23S,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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: 153361116
• Molecular Formula: C70H91FN18O17S2
• Molecular Weight: 1539.74 g/mol
• Exact Mass: 1538.62
• IUPAC Name: 3-[(4R,7S,10S,13S,20S,23S,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2C#N)NC(=O)[C@@H](C2CCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[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)CCNC1=O
• InChI: InChI=1S/C70H91FN18O17S2/c71-42-15-18-45-44(32-42)41(34-79-45)31-51-66(103)82-48(20-22-58(95)96)63(100)86-52(60(74)97)35-107-108-36-53(87-64(101)49(29-37-13-16-43(90)17-14-37)84-68(105)54-12-6-28-89(54)56(92)23-25-72)67(104)88-59(38-7-1-2-8-38)69(106)85-50(30-39-9-3-4-10-40(39)33-73)65(102)81-46(11-5-26-78-70(75)76)61(98)77-27-24-55(91)80-47(62(99)83-51)19-21-57(93)94/h3-4,9-10,13-18,32,34,38,46-54,59,79,90H,1-2,5-8,11-12,19-31,35-36,72H2,(H2,74,97)(H,77,98)(H,80,91)(H,81,102)(H,82,103)(H,83,99)(H,84,105)(H,85,106)(H,86,100)(H,87,101)(H,88,104)(H,93,94)(H,95,96)(H4,75,76,78)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,59+/m0/s1
• InChIKey: WSILUSIZNGLABN-PLBBDQQMSA-N
• XLogP: -1.82
• TPSA: 576.73 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.74
LogP ≤ 5	-1.82
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-[(4R,7S,10S,13S,20S,23S,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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 153361116) is 3-[(4R,7S,10S,13S,20S,23S,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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 [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2C#N)NC(=O)[C@@H](C2CCCC2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)CCN)CSSC[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)CCNC1=O.

What is the InChIKey of 3-[(4R,7S,10S,13S,20S,23S,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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 WSILUSIZNGLABN-PLBBDQQMSA-N. The full InChI is InChI=1S/C70H91FN18O17S2/c71-42-15-18-45-44(32-42)41(34-79-45)31-51-66(103)82-48(20-22-58(95)96)63(100)86-52(60(74)97)35-107-108-36-53(87-64(101)49(29-37-13-16-43(90)17-14-37)84-68(105)54-12-6-28-89(54)56(92)23-25-72)67(104)88-59(38-7-1-2-8-38)69(106)85-50(30-39-9-3-4-10-40(39)33-73)65(102)81-46(11-5-26-78-70(75)76)61(98)77-27-24-55(91)80-47(62(99)83-51)19-21-57(93)94/h3-4,9-10,13-18,32,34,38,46-54,59,79,90H,1-2,5-8,11-12,19-31,35-36,72H2,(H2,74,97)(H,77,98)(H,80,91)(H,81,102)(H,82,103)(H,83,99)(H,84,105)(H,85,106)(H,86,100)(H,87,101)(H,88,104)(H,93,94)(H,95,96)(H4,75,76,78)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,59+/m0/s1.

What are the key properties of 3-[(4R,7S,10S,13S,20S,23S,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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 1539.74 g/mol, XLogP of -1.82, 24 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,13S,20S,23S,26R,29R)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-4-carbamoyl-7-(2-carboxyethyl)-23-[(2-cyanophenyl)methyl]-26-cyclopentyl-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 153361116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).