(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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid

C49H58N8O13S — CID 15667018

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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (PubChem CID 15667018) has the molecular formula C49H58N8O13S and a molecular weight of 999.11 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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 15667018
• Molecular Formula: C49H58N8O13S
• Molecular Weight: 999.11 g/mol
• Exact Mass: 998.38
• 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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@H](NC(=O)c1ccc2cc(OS(=O)(=O)O)ccc2c1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C49H58N8O13S/c1-3-5-15-37(54-45(62)32-19-18-31-24-34(70-71(67,68)69)21-20-30(31)23-32)46(63)52-28-42(58)53-40(25-33-27-51-36-17-11-10-14-35(33)36)48(65)55-38(16-6-4-2)47(64)57-41(26-43(59)60)49(66)56-39(44(50)61)22-29-12-8-7-9-13-29/h7-14,17-21,23-24,27,37-41,51H,3-6,15-16,22,25-26,28H2,1-2H3,(H2,50,61)(H,52,63)(H,53,58)(H,54,62)(H,55,65)(H,56,66)(H,57,64)(H,59,60)(H,67,68,69)/t37-,38-,39-,40-,41-/m0/s1
• InChIKey: MPLZTZIWSHXYGD-LSLOANPCSA-N
• XLogP: 2.48
• TPSA: 334.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.11
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	10
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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid (CID 15667018) 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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is CCCC[C@H](NC(=O)c1ccc2cc(OS(=O)(=O)O)ccc2c1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid?

The InChIKey is MPLZTZIWSHXYGD-LSLOANPCSA-N. The full InChI is InChI=1S/C49H58N8O13S/c1-3-5-15-37(54-45(62)32-19-18-31-24-34(70-71(67,68)69)21-20-30(31)23-32)46(63)52-28-42(58)53-40(25-33-27-51-36-17-11-10-14-35(33)36)48(65)55-38(16-6-4-2)47(64)57-41(26-43(59)60)49(66)56-39(44(50)61)22-29-12-8-7-9-13-29/h7-14,17-21,23-24,27,37-41,51H,3-6,15-16,22,25-26,28H2,1-2H3,(H2,50,61)(H,52,63)(H,53,58)(H,54,62)(H,55,65)(H,56,66)(H,57,64)(H,59,60)(H,67,68,69)/t37-,38-,39-,40-,41-/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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid has a molecular weight of 999.11 g/mol, XLogP of 2.48, 27 rotatable bonds, 10 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-[(6-sulfooxynaphthalene-2-carbonyl)amino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15667018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).