(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

C72H88N12O18 — CID 176753319

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 176753319) has the molecular formula C72H88N12O18 and a molecular weight of 1409.56 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 176753319
• Molecular Formula: C72H88N12O18
• Molecular Weight: 1409.56 g/mol
• Exact Mass: 1408.63
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
• SMILES: CCC(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN)C(C)=O)C(C)C
• InChI: InChI=1S/C72H88N12O18/c1-5-60(86)77-55(33-44-21-27-49(28-22-44)101-39-62(89)90)66(94)80-56(35-45-23-29-50(30-24-45)102-40-63(91)92)68(96)82-59(37-61(87)88)69(97)81-58(36-48-38-76-53-16-10-9-15-51(48)53)70(98)84-64(41(2)3)71(99)83-57(34-43-19-25-47(26-20-43)46-13-7-6-8-14-46)67(95)79-54(18-12-32-75-72(74)100)65(93)78-52(42(4)85)17-11-31-73/h6-10,13-16,19-30,38,41,52,54-59,64,76H,5,11-12,17-18,31-37,39-40,73H2,1-4H3,(H,77,86)(H,78,93)(H,79,95)(H,80,94)(H,81,97)(H,82,96)(H,83,99)(H,84,98)(H,87,88)(H,89,90)(H,91,92)(H3,74,75,100)/t52-,54-,55-,56-,57-,58-,59-,64-/m0/s1
• InChIKey: VRYXMXMPDFZDNB-SBTVTWMVSA-N
• XLogP: 2.23
• TPSA: 477.16 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 42
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.56
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid (CID 176753319) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is CCC(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@@H](Cc1ccc(OCC(=O)O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](CCCN)C(C)=O)C(C)C.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is VRYXMXMPDFZDNB-SBTVTWMVSA-N. The full InChI is InChI=1S/C72H88N12O18/c1-5-60(86)77-55(33-44-21-27-49(28-22-44)101-39-62(89)90)66(94)80-56(35-45-23-29-50(30-24-45)102-40-63(91)92)68(96)82-59(37-61(87)88)69(97)81-58(36-48-38-76-53-16-10-9-15-51(48)53)70(98)84-64(41(2)3)71(99)83-57(34-43-19-25-47(26-20-43)46-13-7-6-8-14-46)67(95)79-54(18-12-32-75-72(74)100)65(93)78-52(42(4)85)17-11-31-73/h6-10,13-16,19-30,38,41,52,54-59,64,76H,5,11-12,17-18,31-37,39-40,73H2,1-4H3,(H,77,86)(H,78,93)(H,79,95)(H,80,94)(H,81,97)(H,82,96)(H,83,99)(H,84,98)(H,87,88)(H,89,90)(H,91,92)(H3,74,75,100)/t52-,54-,55-,56-,57-,58-,59-,64-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1409.56 g/mol, XLogP of 2.23, 42 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-6-amino-2-oxohexan-3-yl]amino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-[[(2S)-3-[4-(carboxymethoxy)phenyl]-2-(propanoylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 176753319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).