(3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C23H40N8O11 — CID 129450030

About (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

(3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 129450030) has the molecular formula C23H40N8O11 and a molecular weight of 604.62 g/mol. Its IUPAC name is (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 129450030
• Molecular Formula: C23H40N8O11
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.28
• IUPAC Name: (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)O
• InChI: InChI=1S/C23H40N8O11/c1-10(2)6-13(20(39)30-14(8-17(35)36)21(40)31-15(9-32)22(41)42)29-19(38)12(4-3-5-27-23(25)26)28-18(37)11(24)7-16(33)34/h10-15,32H,3-9,24H2,1-2H3,(H,28,37)(H,29,38)(H,30,39)(H,31,40)(H,33,34)(H,35,36)(H,41,42)(H4,25,26,27)/t11-,12+,13+,14-,15-/m1/s1
• InChIKey: WSLUAFITKPPCRS-GZBLMMOJSA-N
• XLogP: -4.62
• TPSA: 338.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	-4.62
H-Bond Donors ≤ 5	11
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'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 129450030) is (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](N)CC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CO)C(=O)O.

What is the InChIKey of (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is WSLUAFITKPPCRS-GZBLMMOJSA-N. The full InChI is InChI=1S/C23H40N8O11/c1-10(2)6-13(20(39)30-14(8-17(35)36)21(40)31-15(9-32)22(41)42)29-19(38)12(4-3-5-27-23(25)26)28-18(37)11(24)7-16(33)34/h10-15,32H,3-9,24H2,1-2H3,(H,28,37)(H,29,38)(H,30,39)(H,31,40)(H,33,34)(H,35,36)(H,41,42)(H4,25,26,27)/t11-,12+,13+,14-,15-/m1/s1.

What are the key properties of (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

(3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 604.62 g/mol, XLogP of -4.62, 20 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2R)-3-carboxy-1-[[(1R)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 129450030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).