(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid

C39H60N8O13 — CID 500600

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid (PubChem CID 500600) has the molecular formula C39H60N8O13 and a molecular weight of 848.95 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid
• PubChem CID: 500600
• Molecular Formula: C39H60N8O13
• Molecular Weight: 848.95 g/mol
• Exact Mass: 848.43
• IUPAC Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid
• SMILES: CCCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(O)C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(N)=O
• InChI: InChI=1S/C39H60N8O13/c1-7-9-17-46(39(40)58)44-35(54)29-18-26(60-21-25-13-11-10-12-14-25)20-45(29)38(57)32(22(3)4)43-36(55)33(23(5)8-2)47(59)37(56)27(15-16-30(49)50)42-34(53)28(19-31(51)52)41-24(6)48/h10-14,22-23,26-29,32-33,59H,7-9,15-21H2,1-6H3,(H2,40,58)(H,41,48)(H,42,53)(H,43,55)(H,44,54)(H,49,50)(H,51,52)/t23-,26+,27+,28-,29-,32-,33-/m0/s1
• InChIKey: RXBZOQQMCFRFAN-HMPFFZOISA-N
• XLogP: 0.49
• TPSA: 307.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.95
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid (CID 500600) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid is CCCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H]([C@@H](C)CC)N(O)C(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(C)C)C(N)=O.

What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid?

The InChIKey is RXBZOQQMCFRFAN-HMPFFZOISA-N. The full InChI is InChI=1S/C39H60N8O13/c1-7-9-17-46(39(40)58)44-35(54)29-18-26(60-21-25-13-11-10-12-14-25)20-45(29)38(57)32(22(3)4)43-36(55)33(23(5)8-2)47(59)37(56)27(15-16-30(49)50)42-34(53)28(19-31(51)52)41-24(6)48/h10-14,22-23,26-29,32-33,59H,7-9,15-21H2,1-6H3,(H2,40,58)(H,41,48)(H,42,53)(H,43,55)(H,44,54)(H,49,50)(H,51,52)/t23-,26+,27+,28-,29-,32-,33-/m0/s1.

What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid?

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid has a molecular weight of 848.95 g/mol, XLogP of 0.49, 23 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[butyl(carbamoyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-hydroxyamino]-5-oxopentanoic acid is sourced from PubChem (CID 500600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).