(3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid

C38H49N11O13S — CID 11700743

About (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid

(3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 11700743) has the molecular formula C38H49N11O13S and a molecular weight of 899.94 g/mol. Its IUPAC name is (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
• PubChem CID: 11700743
• Molecular Formula: C38H49N11O13S
• Molecular Weight: 899.94 g/mol
• Exact Mass: 899.32
• IUPAC Name: (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C38H49N11O13S/c39-29(50)8-7-23(44-36(59)26(12-30(51)52)47-32(55)22-6-3-9-41-22)33(56)48-27(13-31(53)54)37(60)46-25(11-19-15-40-17-43-19)35(58)45-24(34(57)49-28(16-63)38(61)62)10-18-14-42-21-5-2-1-4-20(18)21/h1-2,4-5,14-15,17,22-28,41-42,63H,3,6-13,16H2,(H2,39,50)(H,40,43)(H,44,59)(H,45,58)(H,46,60)(H,47,55)(H,48,56)(H,49,57)(H,51,52)(H,53,54)(H,61,62)/t22-,23-,24-,25-,26-,27-,28-/m0/s1
• InChIKey: IUNGLAJNTBRSFQ-RMIXPHLWSA-N
• XLogP: -3.43
• TPSA: 386.09 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.94
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid?

The IUPAC name of (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid (CID 11700743) is (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid?

The InChIKey is IUNGLAJNTBRSFQ-RMIXPHLWSA-N. The full InChI is InChI=1S/C38H49N11O13S/c39-29(50)8-7-23(44-36(59)26(12-30(51)52)47-32(55)22-6-3-9-41-22)33(56)48-27(13-31(53)54)37(60)46-25(11-19-15-40-17-43-19)35(58)45-24(34(57)49-28(16-63)38(61)62)10-18-14-42-21-5-2-1-4-20(18)21/h1-2,4-5,14-15,17,22-28,41-42,63H,3,6-13,16H2,(H2,39,50)(H,40,43)(H,44,59)(H,45,58)(H,46,60)(H,47,55)(H,48,56)(H,49,57)(H,51,52)(H,53,54)(H,61,62)/t22-,23-,24-,25-,26-,27-,28-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid?

(3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 899.94 g/mol, XLogP of -3.43, 25 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-5-amino-1-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 11700743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).