(3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid

C75H101N15O21S2 — CID 170255843

About (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid (PubChem CID 170255843) has the molecular formula C75H101N15O21S2 and a molecular weight of 1612.85 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid
• PubChem CID: 170255843
• Molecular Formula: C75H101N15O21S2
• Molecular Weight: 1612.85 g/mol
• Exact Mass: 1611.67
• IUPAC Name: (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid
• SMILES: COc1cccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C(C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC2=O)c1
• InChI: InChI=1S/C75H101N15O21S2/c1-36(2)24-51-65(99)78-33-59(93)81-50(22-23-60(94)95)66(100)84-52(25-37(3)4)71(105)89-62(38(5)6)74(108)86-55(29-44-32-77-49-21-14-12-19-47(44)49)69(103)88-58(73(107)90-63(40(8)91)75(109)110)35-113-112-34-57(87-70(104)56(30-61(96)97)80-41(9)92)72(106)79-39(7)64(98)82-54(28-43-31-76-48-20-13-11-18-46(43)48)68(102)85-53(67(101)83-51)27-42-16-15-17-45(26-42)111-10/h11-21,26,31-32,36-40,50-58,62-63,76-77,91H,22-25,27-30,33-35H2,1-10H3,(H,78,99)(H,79,106)(H,80,92)(H,81,93)(H,82,98)(H,83,101)(H,84,100)(H,85,102)(H,86,108)(H,87,104)(H,88,103)(H,89,105)(H,90,107)(H,94,95)(H,96,97)(H,109,110)/t39-,40+,50-,51-,52-,53-,54-,55-,56-,57-,58-,62?,63-/m0/s1
• InChIKey: JLPVNEVXZHJPOV-JJLRHPLLSA-N
• XLogP: -0.39
• TPSA: 551.24 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1612.85
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid (CID 170255843) is (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid is COc1cccc(C[C@@H]2NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)C(C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC2=O)c1.

What is the InChIKey of (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

The InChIKey is JLPVNEVXZHJPOV-JJLRHPLLSA-N. The full InChI is InChI=1S/C75H101N15O21S2/c1-36(2)24-51-65(99)78-33-59(93)81-50(22-23-60(94)95)66(100)84-52(25-37(3)4)71(105)89-62(38(5)6)74(108)86-55(29-44-32-77-49-21-14-12-19-47(44)49)69(103)88-58(73(107)90-63(40(8)91)75(109)110)35-113-112-34-57(87-70(104)56(30-61(96)97)80-41(9)92)72(106)79-39(7)64(98)82-54(28-43-31-76-48-20-13-11-18-46(43)48)68(102)85-53(67(101)83-51)27-42-16-15-17-45(26-42)111-10/h11-21,26,31-32,36-40,50-58,62-63,76-77,91H,22-25,27-30,33-35H2,1-10H3,(H,78,99)(H,79,106)(H,80,92)(H,81,93)(H,82,98)(H,83,101)(H,84,100)(H,85,102)(H,86,108)(H,87,104)(H,88,103)(H,89,105)(H,90,107)(H,94,95)(H,96,97)(H,109,110)/t39-,40+,50-,51-,52-,53-,54-,55-,56-,57-,58-,62?,63-/m0/s1.

What are the key properties of (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid?

(3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid has a molecular weight of 1612.85 g/mol, XLogP of -0.39, 24 rotatable bonds, 19 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-4-[[(4R,7S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-7,28-bis(1H-indol-3-ylmethyl)-25-[(3-methoxyphenyl)methyl]-31-methyl-13,22-bis(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-34-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170255843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).