(2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid

C23H43N7O10 — CID 122378255

About (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid

(2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid (PubChem CID 122378255) has the molecular formula C23H43N7O10 and a molecular weight of 577.64 g/mol. Its IUPAC name is (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid
• PubChem CID: 122378255
• Molecular Formula: C23H43N7O10
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.31
• IUPAC Name: (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](N)CCCN(O)C=O)[C@@H](O)C(=O)O)C(=O)NCCCCN
• InChI: InChI=1S/C23H43N7O10/c1-13(2)10-15(20(35)26-8-4-3-7-24)27-21(36)16(11-31)28-22(37)17(18(33)23(38)39)29-19(34)14(25)6-5-9-30(40)12-32/h12-18,31,33,40H,3-11,24-25H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,29,34)(H,38,39)/t14-,15-,16-,17+,18+/m0/s1
• InChIKey: PEJQBLKZNOBXPC-NNPSNHGLSA-N
• XLogP: -4.27
• TPSA: 286.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	-4.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid?

The IUPAC name of (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid (CID 122378255) is (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid.

What is the SMILES notation for (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid?

The canonical SMILES for (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](N)CCCN(O)C=O)[C@@H](O)C(=O)O)C(=O)NCCCCN.

What is the InChIKey of (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid?

The InChIKey is PEJQBLKZNOBXPC-NNPSNHGLSA-N. The full InChI is InChI=1S/C23H43N7O10/c1-13(2)10-15(20(35)26-8-4-3-7-24)27-21(36)16(11-31)28-22(37)17(18(33)23(38)39)29-19(34)14(25)6-5-9-30(40)12-32/h12-18,31,33,40H,3-11,24-25H2,1-2H3,(H,26,35)(H,27,36)(H,28,37)(H,29,34)(H,38,39)/t14-,15-,16-,17+,18+/m0/s1.

What are the key properties of (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid?

(2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 577.64 g/mol, XLogP of -4.27, 21 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-5-[formyl(hydroxy)amino]pentanoyl]amino]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 122378255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).