(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid

C23H41N9O9 — CID 175734270

About (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 175734270) has the molecular formula C23H41N9O9 and a molecular weight of 587.64 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 175734270
• Molecular Formula: C23H41N9O9
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.30
• IUPAC Name: (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid
• SMILES: CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)O
• InChI: InChI=1S/C23H41N9O9/c1-4-12(22(40)41)29-21(39)17(10(2)3)32-19(37)13(6-5-7-28-23(26)27)30-20(38)14(9-16(34)35)31-18(36)11(24)8-15(25)33/h10-14,17H,4-9,24H2,1-3H3,(H2,25,33)(H,29,39)(H,30,38)(H,31,36)(H,32,37)(H,34,35)(H,40,41)(H4,26,27,28)/t11-,12-,13-,14-,17-/m0/s1
• InChIKey: YBMVPVRNXGKRJZ-DEEHTKSCSA-N
• XLogP: -4.19
• TPSA: 324.51 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	-4.19
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 175734270) is (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid is CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CC(N)=O)C(C)C)C(=O)O.

What is the InChIKey of (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is YBMVPVRNXGKRJZ-DEEHTKSCSA-N. The full InChI is InChI=1S/C23H41N9O9/c1-4-12(22(40)41)29-21(39)17(10(2)3)32-19(37)13(6-5-7-28-23(26)27)30-20(38)14(9-16(34)35)31-18(36)11(24)8-15(25)33/h10-14,17H,4-9,24H2,1-3H3,(H2,25,33)(H,29,39)(H,30,38)(H,31,36)(H,32,37)(H,34,35)(H,40,41)(H4,26,27,28)/t11-,12-,13-,14-,17-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 587.64 g/mol, XLogP of -4.19, 19 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxypropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 175734270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).