4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid

C33H33N5O6S — CID 11050424

About 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid

4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (PubChem CID 11050424) has the molecular formula C33H33N5O6S and a molecular weight of 627.72 g/mol. Its IUPAC name is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
• PubChem CID: 11050424
• Molecular Formula: C33H33N5O6S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.22
• IUPAC Name: 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid
• SMILES: N[C@@H](Cc1ccc(C(=O)O)cc1)[C@H](S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C33H33N5O6S/c34-24(13-18-9-11-19(12-10-18)32(41)42)29(45)31(40)37-27(14-20-16-35-25-7-3-1-5-22(20)25)30(39)38-28(33(43)44)15-21-17-36-26-8-4-2-6-23(21)26/h1-12,16-17,24,27-29,35-36,45H,13-15,34H2,(H,37,40)(H,38,39)(H,41,42)(H,43,44)/t24-,27-,28-,29-/m0/s1
• InChIKey: NLZFFWSDMVOFKG-JSRHHAARSA-N
• XLogP: 3.06
• TPSA: 190.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?

The IUPAC name of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid (CID 11050424) is 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid.

What is the SMILES notation for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?

The canonical SMILES for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid is N[C@@H](Cc1ccc(C(=O)O)cc1)[C@H](S)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?

The InChIKey is NLZFFWSDMVOFKG-JSRHHAARSA-N. The full InChI is InChI=1S/C33H33N5O6S/c34-24(13-18-9-11-19(12-10-18)32(41)42)29(45)31(40)37-27(14-20-16-35-25-7-3-1-5-22(20)25)30(39)38-28(33(43)44)15-21-17-36-26-8-4-2-6-23(21)26/h1-12,16-17,24,27-29,35-36,45H,13-15,34H2,(H,37,40)(H,38,39)(H,41,42)(H,43,44)/t24-,27-,28-,29-/m0/s1.

What are the key properties of 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid?

4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid has a molecular weight of 627.72 g/mol, XLogP of 3.06, 13 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3S)-2-amino-4-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxo-3-sulfanylbutyl]benzoic acid is sourced from PubChem (CID 11050424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).