(3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid

C27H46N10O9S — CID 12000798

About (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid (PubChem CID 12000798) has the molecular formula C27H46N10O9S and a molecular weight of 686.79 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid
• PubChem CID: 12000798
• Molecular Formula: C27H46N10O9S
• Molecular Weight: 686.79 g/mol
• Exact Mass: 686.32
• IUPAC Name: (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
• InChI: InChI=1S/C27H46N10O9S/c1-13(2)21(26(46)37-9-5-7-18(37)25(45)34-16(22(28)42)10-20(40)41)36-19(39)11-32-23(43)17(12-47)35-24(44)15(33-14(3)38)6-4-8-31-27(29)30/h13,15-18,21,47H,4-12H2,1-3H3,(H2,28,42)(H,32,43)(H,33,38)(H,34,45)(H,35,44)(H,36,39)(H,40,41)(H4,29,30,31)/t15-,16-,17-,18-,21-/m0/s1
• InChIKey: CVEFMRZLMKSOMI-SOADLSRISA-N
• XLogP: -4.35
• TPSA: 310.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.79
LogP ≤ 5	-4.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid (CID 12000798) is (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid?

The InChIKey is CVEFMRZLMKSOMI-SOADLSRISA-N. The full InChI is InChI=1S/C27H46N10O9S/c1-13(2)21(26(46)37-9-5-7-18(37)25(45)34-16(22(28)42)10-20(40)41)36-19(39)11-32-23(43)17(12-47)35-24(44)15(33-14(3)38)6-4-8-31-27(29)30/h13,15-18,21,47H,4-12H2,1-3H3,(H2,28,42)(H,32,43)(H,33,38)(H,34,45)(H,35,44)(H,36,39)(H,40,41)(H4,29,30,31)/t15-,16-,17-,18-,21-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid?

(3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid has a molecular weight of 686.79 g/mol, XLogP of -4.35, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-1-[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 12000798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).