(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide

C32H46ClN9O9 — CID 176574751

About (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide

(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide (PubChem CID 176574751) has the molecular formula C32H46ClN9O9 and a molecular weight of 736.23 g/mol. Its IUPAC name is (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
• PubChem CID: 176574751
• Molecular Formula: C32H46ClN9O9
• Molecular Weight: 736.23 g/mol
• Exact Mass: 735.31
• IUPAC Name: (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](NC(=O)CCl)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)NO)[C@@H](C)O
• InChI: InChI=1S/C32H46ClN9O9/c1-17(2)10-22(38-25(44)13-33)31(49)41-27(19(4)43)32(50)35-15-26(45)39-23(11-20-8-6-5-7-9-20)30(48)40-24(12-21-14-34-16-36-21)29(47)37-18(3)28(46)42-51/h5-9,14,16-19,22-24,27,43,51H,10-13,15H2,1-4H3,(H,34,36)(H,35,50)(H,37,47)(H,38,44)(H,39,45)(H,40,48)(H,41,49)(H,42,46)/t18-,19+,22-,23-,24-,27-/m0/s1
• InChIKey: QSORASLCKHGNMJ-QHYHNRCRSA-N
• XLogP: -2.07
• TPSA: 272.84 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.23
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide (CID 176574751) is (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)CCl)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)NO)[C@@H](C)O.

What is the InChIKey of (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?

The InChIKey is QSORASLCKHGNMJ-QHYHNRCRSA-N. The full InChI is InChI=1S/C32H46ClN9O9/c1-17(2)10-22(38-25(44)13-33)31(49)41-27(19(4)43)32(50)35-15-26(45)39-23(11-20-8-6-5-7-9-20)30(48)40-24(12-21-14-34-16-36-21)29(47)37-18(3)28(46)42-51/h5-9,14,16-19,22-24,27,43,51H,10-13,15H2,1-4H3,(H,34,36)(H,35,50)(H,37,47)(H,38,44)(H,39,45)(H,40,48)(H,41,49)(H,42,46)/t18-,19+,22-,23-,24-,27-/m0/s1.

What are the key properties of (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide?

(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide has a molecular weight of 736.23 g/mol, XLogP of -2.07, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-3-hydroxy-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 176574751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).