3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid

C68H94N14O15S2 — CID 153361233

About 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid

3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid (PubChem CID 153361233) has the molecular formula C68H94N14O15S2 and a molecular weight of 1411.72 g/mol. Its IUPAC name is 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid
• PubChem CID: 153361233
• Molecular Formula: C68H94N14O15S2
• Molecular Weight: 1411.72 g/mol
• Exact Mass: 1410.65
• IUPAC Name: 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid
• SMILES: NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C2CCCCC2)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]c3ccccc23)NC(=O)CCCCCNC1=O
• InChI: InChI=1S/C68H94N14O15S2/c69-30-9-8-16-48-61(90)72-32-10-2-5-18-56(85)74-52(36-43-37-73-47-15-7-6-14-46(43)47)65(94)76-49(27-28-58(87)88)62(91)79-53(60(71)89)38-98-99-39-54(80-64(93)50(34-40-19-23-44(83)24-20-40)77-67(96)55-17-11-33-82(55)57(86)29-31-70)66(95)81-59(42-12-3-1-4-13-42)68(97)78-51(63(92)75-48)35-41-21-25-45(84)26-22-41/h6-7,14-15,19-26,37,42,48-55,59,73,83-84H,1-5,8-13,16-18,27-36,38-39,69-70H2,(H2,71,89)(H,72,90)(H,74,85)(H,75,92)(H,76,94)(H,77,96)(H,78,97)(H,79,91)(H,80,93)(H,81,95)(H,87,88)/t48-,49-,50-,51-,52-,53-,54-,55-,59-/m0/s1
• InChIKey: LCGXNAWFCODHKH-JUEVCUOZSA-N
• XLogP: 0.96
• TPSA: 470.89 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.72
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid?

The IUPAC name of 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid (CID 153361233) is 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid?

The canonical SMILES for 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid is NCCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C2CCCCC2)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]c3ccccc23)NC(=O)CCCCCNC1=O.

What is the InChIKey of 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid?

The InChIKey is LCGXNAWFCODHKH-JUEVCUOZSA-N. The full InChI is InChI=1S/C68H94N14O15S2/c69-30-9-8-16-48-61(90)72-32-10-2-5-18-56(85)74-52(36-43-37-73-47-15-7-6-14-46(43)47)65(94)76-49(27-28-58(87)88)62(91)79-53(60(71)89)38-98-99-39-54(80-64(93)50(34-40-19-23-44(83)24-20-40)77-67(96)55-17-11-33-82(55)57(86)29-31-70)66(95)81-59(42-12-3-1-4-13-42)68(97)78-51(63(92)75-48)35-41-21-25-45(84)26-22-41/h6-7,14-15,19-26,37,42,48-55,59,73,83-84H,1-5,8-13,16-18,27-36,38-39,69-70H2,(H2,71,89)(H,72,90)(H,74,85)(H,75,92)(H,76,94)(H,77,96)(H,78,97)(H,79,91)(H,80,93)(H,81,95)(H,87,88)/t48-,49-,50-,51-,52-,53-,54-,55-,59-/m0/s1.

What are the key properties of 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid?

3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid has a molecular weight of 1411.72 g/mol, XLogP of 0.96, 21 rotatable bonds, 16 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S,20S,23S,26S,29R)-20-(4-aminobutyl)-29-[[(2S)-2-[[(2S)-1-(3-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carbamoyl-26-cyclohexyl-23-[(4-hydroxyphenyl)methyl]-10-(1H-indol-3-ylmethyl)-6,9,12,19,22,25,28-heptaoxo-1,2-dithia-5,8,11,18,21,24,27-heptazacyclotriacont-7-yl]propanoic acid is sourced from PubChem (CID 153361233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).