(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C38H58N12O10S — CID 134824776

About (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 134824776) has the molecular formula C38H58N12O10S and a molecular weight of 875.02 g/mol. Its IUPAC name is (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 134824776
• Molecular Formula: C38H58N12O10S
• Molecular Weight: 875.02 g/mol
• Exact Mass: 874.41
• IUPAC Name: (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C38H58N12O10S/c1-4-21(2)31(36(58)49-28(37(59)60)15-22-9-6-5-7-10-22)50-35(57)27(17-30(52)53)46-29(51)19-44-33(55)26(16-23-18-42-20-45-23)48-34(56)25(11-8-13-43-38(40)41)47-32(54)24(39)12-14-61-3/h5-7,9-10,18,20-21,24-28,31H,4,8,11-17,19,39H2,1-3H3,(H,42,45)(H,44,55)(H,46,51)(H,47,54)(H,48,56)(H,49,58)(H,50,57)(H,52,53)(H,59,60)(H4,40,41,43)/t21-,24-,25-,26-,27-,28-,31-/m0/s1
• InChIKey: XUXALLZDTHLAIX-WXVSDWRNSA-N
• XLogP: -2.53
• TPSA: 368.30 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.02
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 134824776) is (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCSC)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is XUXALLZDTHLAIX-WXVSDWRNSA-N. The full InChI is InChI=1S/C38H58N12O10S/c1-4-21(2)31(36(58)49-28(37(59)60)15-22-9-6-5-7-10-22)50-35(57)27(17-30(52)53)46-29(51)19-44-33(55)26(16-23-18-42-20-45-23)48-34(56)25(11-8-13-43-38(40)41)47-32(54)24(39)12-14-61-3/h5-7,9-10,18,20-21,24-28,31H,4,8,11-17,19,39H2,1-3H3,(H,42,45)(H,44,55)(H,46,51)(H,47,54)(H,48,56)(H,49,58)(H,50,57)(H,52,53)(H,59,60)(H4,40,41,43)/t21-,24-,25-,26-,27-,28-,31-/m0/s1.

What are the key properties of (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 875.02 g/mol, XLogP of -2.53, 28 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134824776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).