(2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C20H35N7O6S — CID 59660897

About (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 59660897) has the molecular formula C20H35N7O6S and a molecular weight of 501.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 59660897
• Molecular Formula: C20H35N7O6S
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.24
• IUPAC Name: (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCCC(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C20H35N7O6S/c1-2-5-15(28)24-10-16(29)25-13(11-34)18(31)27-9-4-7-14(27)17(30)26-12(19(32)33)6-3-8-23-20(21)22/h12-14,34H,2-11H2,1H3,(H,24,28)(H,25,29)(H,26,30)(H,32,33)(H4,21,22,23)/t12-,13-,14-/m0/s1
• InChIKey: FJPHUNJPAUOYKF-IHRRRGAJSA-N
• XLogP: -2.07
• TPSA: 209.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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 (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 59660897) is (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CCCC(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is FJPHUNJPAUOYKF-IHRRRGAJSA-N. The full InChI is InChI=1S/C20H35N7O6S/c1-2-5-15(28)24-10-16(29)25-13(11-34)18(31)27-9-4-7-14(27)17(30)26-12(19(32)33)6-3-8-23-20(21)22/h12-14,34H,2-11H2,1H3,(H,24,28)(H,25,29)(H,26,30)(H,32,33)(H4,21,22,23)/t12-,13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 501.61 g/mol, XLogP of -2.07, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2R)-2-[[2-(butanoylamino)acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 59660897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).