(3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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

C77H103FN16O22S2 — CID 175636748

About (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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 175636748) has the molecular formula C77H103FN16O22S2 and a molecular weight of 1687.89 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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: 175636748
• Molecular Formula: C77H103FN16O22S2
• Molecular Weight: 1687.89 g/mol
• Exact Mass: 1686.69
• IUPAC Name: (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](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)NC(=O)[C@H](CC(=O)NCc2ccc(O)c(F)c2)NC(=O)[C@H](CCc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
• InChI: InChI=1S/C77H103FN16O22S2/c1-36(2)24-52-67(105)82-33-61(99)85-50(21-23-62(100)101)68(106)88-53(25-37(3)4)73(111)93-64(38(5)6)76(114)90-54(27-44-32-80-49-17-13-11-15-46(44)49)70(108)92-58(75(113)94-65(40(8)95)77(115)116)35-118-117-34-57(91-72(110)56(29-63(102)103)84-41(9)96)74(112)83-39(7)66(104)86-51(20-19-43-31-79-48-16-12-10-14-45(43)48)69(107)89-55(71(109)87-52)28-60(98)81-30-42-18-22-59(97)47(78)26-42/h10-18,22,26,31-32,36-40,50-58,64-65,79-80,95,97H,19-21,23-25,27-30,33-35H2,1-9H3,(H,81,98)(H,82,105)(H,83,112)(H,84,96)(H,85,99)(H,86,104)(H,87,109)(H,88,106)(H,89,107)(H,90,114)(H,91,110)(H,92,108)(H,93,111)(H,94,113)(H,100,101)(H,102,103)(H,115,116)/t39-,40+,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-,65-/m0/s1
• InChIKey: XOAZRWLZAZDQIB-IDGCSGSJSA-N
• XLogP: -0.70
• TPSA: 591.34 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1687.89
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

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,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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 175636748) is (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](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)NC(=O)[C@H](CC(=O)NCc2ccc(O)c(F)c2)NC(=O)[C@H](CCc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O.

What is the InChIKey of (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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 XOAZRWLZAZDQIB-IDGCSGSJSA-N. The full InChI is InChI=1S/C77H103FN16O22S2/c1-36(2)24-52-67(105)82-33-61(99)85-50(21-23-62(100)101)68(106)88-53(25-37(3)4)73(111)93-64(38(5)6)76(114)90-54(27-44-32-80-49-17-13-11-15-46(44)49)70(108)92-58(75(113)94-65(40(8)95)77(115)116)35-118-117-34-57(91-72(110)56(29-63(102)103)84-41(9)96)74(112)83-39(7)66(104)86-51(20-19-43-31-79-48-16-12-10-14-45(43)48)69(107)89-55(71(109)87-52)28-60(98)81-30-42-18-22-59(97)47(78)26-42/h10-18,22,26,31-32,36-40,50-58,64-65,79-80,95,97H,19-21,23-25,27-30,33-35H2,1-9H3,(H,81,98)(H,82,105)(H,83,112)(H,84,96)(H,85,99)(H,86,104)(H,87,109)(H,88,106)(H,89,107)(H,90,114)(H,91,110)(H,92,108)(H,93,111)(H,94,113)(H,100,101)(H,102,103)(H,115,116)/t39-,40+,50-,51-,52-,53-,54-,55-,56-,57-,58-,64-,65-/m0/s1.

What are the key properties of (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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 1687.89 g/mol, XLogP of -0.70, 26 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-4-[[(4R,7S,10S,13S,16S,22S,25S,28S,31S,34R)-16-(2-carboxyethyl)-4-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]-25-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-2-oxoethyl]-28-[2-(1H-indol-3-yl)ethyl]-7-(1H-indol-3-ylmethyl)-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 175636748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).