(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

C24H41N9O11S — CID 175959036

About (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid

(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 175959036) has the molecular formula C24H41N9O11S and a molecular weight of 663.71 g/mol. Its IUPAC name is (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
• PubChem CID: 175959036
• Molecular Formula: C24H41N9O11S
• Molecular Weight: 663.71 g/mol
• Exact Mass: 663.26
• IUPAC Name: (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
• SMILES: C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CS)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C24H41N9O11S/c1-11(25)19(40)30-12(3-2-8-28-24(26)27)21(42)33-15(10-45)23(44)32-14(5-7-17(36)37)22(43)31-13(4-6-16(34)35)20(41)29-9-18(38)39/h11-15,45H,2-10,25H2,1H3,(H,29,41)(H,30,40)(H,31,43)(H,32,44)(H,33,42)(H,34,35)(H,36,37)(H,38,39)(H4,26,27,28)/t11-,12+,13+,14+,15+/m0/s1
• InChIKey: AMVQDVZPZJOXFE-NJVJYBDUSA-N
• XLogP: -4.81
• TPSA: 347.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.71
LogP ≤ 5	-4.81
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

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 (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid (CID 175959036) is (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CS)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

The InChIKey is AMVQDVZPZJOXFE-NJVJYBDUSA-N. The full InChI is InChI=1S/C24H41N9O11S/c1-11(25)19(40)30-12(3-2-8-28-24(26)27)21(42)33-15(10-45)23(44)32-14(5-7-17(36)37)22(43)31-13(4-6-16(34)35)20(41)29-9-18(38)39/h11-15,45H,2-10,25H2,1H3,(H,29,41)(H,30,40)(H,31,43)(H,32,44)(H,33,42)(H,34,35)(H,36,37)(H,38,39)(H4,26,27,28)/t11-,12+,13+,14+,15+/m0/s1.

What are the key properties of (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid?

(4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 663.71 g/mol, XLogP of -4.81, 22 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 175959036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).