(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid

C48H62N8O13S — CID 11766480

About (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 11766480) has the molecular formula C48H62N8O13S and a molecular weight of 991.13 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 11766480
• Molecular Formula: C48H62N8O13S
• Molecular Weight: 991.13 g/mol
• Exact Mass: 990.42
• IUPAC Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)45(62)51-29-42(58)53-39(26-32-28-50-35-17-12-11-15-34(32)35)48(65)56(3)40(18-7-5-2)47(64)55-38(27-43(59)60)46(63)54-37(44(49)61)25-31-13-9-8-10-14-31/h8-15,17,19-20,22-23,28,36-40,50H,4-7,16,18,21,24-27,29H2,1-3H3,(H2,49,61)(H,51,62)(H,52,57)(H,53,58)(H,54,63)(H,55,64)(H,59,60)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
• InChIKey: TYZVSIVHCMJIJP-HECCNADXSA-N
• XLogP: 1.99
• TPSA: 325.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.13
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid (CID 11766480) is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?

The InChIKey is TYZVSIVHCMJIJP-HECCNADXSA-N. The full InChI is InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)45(62)51-29-42(58)53-39(26-32-28-50-35-17-12-11-15-34(32)35)48(65)56(3)40(18-7-5-2)47(64)55-38(27-43(59)60)46(63)54-37(44(49)61)25-31-13-9-8-10-14-31/h8-15,17,19-20,22-23,28,36-40,50H,4-7,16,18,21,24-27,29H2,1-3H3,(H2,49,61)(H,51,62)(H,52,57)(H,53,58)(H,54,63)(H,55,64)(H,59,60)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 991.13 g/mol, XLogP of 1.99, 29 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]-methylamino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11766480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).