(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

C41H63N11O11S — CID 175964815

About (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 175964815) has the molecular formula C41H63N11O11S and a molecular weight of 918.09 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 175964815
• Molecular Formula: C41H63N11O11S
• Molecular Weight: 918.09 g/mol
• Exact Mass: 917.44
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C(N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C41H63N11O11S/c1-22(2)14-27(49-39(60)30(17-33(54)55)47-32(53)19-45-40(61)34(43)23(3)4)36(57)48-26(12-8-9-13-42)35(56)50-28(15-24-10-6-5-7-11-24)37(58)51-29(16-25-18-44-21-46-25)38(59)52-31(20-64)41(62)63/h5-7,10-11,18,21-23,26-31,34,64H,8-9,12-17,19-20,42-43H2,1-4H3,(H,44,46)(H,45,61)(H,47,53)(H,48,57)(H,49,60)(H,50,56)(H,51,58)(H,52,59)(H,54,55)(H,62,63)/t26-,27-,28-,29-,30-,31-,34?/m0/s1
• InChIKey: IZALJAMNRDBSSX-UVBFHUPFSA-N
• XLogP: -2.13
• TPSA: 359.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.09
LogP ≤ 5	-2.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid (CID 175964815) is (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)C(N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is IZALJAMNRDBSSX-UVBFHUPFSA-N. The full InChI is InChI=1S/C41H63N11O11S/c1-22(2)14-27(49-39(60)30(17-33(54)55)47-32(53)19-45-40(61)34(43)23(3)4)36(57)48-26(12-8-9-13-42)35(56)50-28(15-24-10-6-5-7-11-24)37(58)51-29(16-25-18-44-21-46-25)38(59)52-31(20-64)41(62)63/h5-7,10-11,18,21-23,26-31,34,64H,8-9,12-17,19-20,42-43H2,1-4H3,(H,44,46)(H,45,61)(H,47,53)(H,48,57)(H,49,60)(H,50,56)(H,51,58)(H,52,59)(H,54,55)(H,62,63)/t26-,27-,28-,29-,30-,31-,34?/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 918.09 g/mol, XLogP of -2.13, 29 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175964815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).