(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid

C38H56N12O10S2 — CID 10234761

About (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid (PubChem CID 10234761) has the molecular formula C38H56N12O10S2 and a molecular weight of 905.07 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
• PubChem CID: 10234761
• Molecular Formula: C38H56N12O10S2
• Molecular Weight: 905.07 g/mol
• Exact Mass: 904.37
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C38H56N12O10S2/c1-62-14-11-25(32(54)47-27(17-30(51)52)34(56)49-28(19-61)37(59)60)46-31(53)24(9-5-12-43-38(40)41)45-33(55)26(16-22-18-42-20-44-22)48-35(57)29-10-6-13-50(29)36(58)23(39)15-21-7-3-2-4-8-21/h2-4,7-8,18,20,23-29,61H,5-6,9-17,19,39H2,1H3,(H,42,44)(H,45,55)(H,46,53)(H,47,54)(H,48,57)(H,49,56)(H,51,52)(H,59,60)(H4,40,41,43)/t23-,24-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: UUCKRNDZMKCDMG-BMGWUDNWSA-N
• XLogP: -2.77
• TPSA: 359.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 26
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.07
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid (CID 10234761) is (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

The InChIKey is UUCKRNDZMKCDMG-BMGWUDNWSA-N. The full InChI is InChI=1S/C38H56N12O10S2/c1-62-14-11-25(32(54)47-27(17-30(51)52)34(56)49-28(19-61)37(59)60)46-31(53)24(9-5-12-43-38(40)41)45-33(55)26(16-22-18-42-20-44-22)48-35(57)29-10-6-13-50(29)36(58)23(39)15-21-7-3-2-4-8-21/h2-4,7-8,18,20,23-29,61H,5-6,9-17,19,39H2,1H3,(H,42,44)(H,45,55)(H,46,53)(H,47,54)(H,48,57)(H,49,56)(H,51,52)(H,59,60)(H4,40,41,43)/t23-,24-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid has a molecular weight of 905.07 g/mol, XLogP of -2.77, 26 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10234761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).