(2S)-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-methyl-2-(propanoylamino)pentanamide

C33H49N9O9 — CID 176574780

About (2S)-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-methyl-2-(propanoylamino)pentanamide

(2S)-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-methyl-2-(propanoylamino)pentanamide (PubChem CID 176574780) has the molecular formula C33H49N9O9 and a molecular weight of 715.81 g/mol. Its IUPAC name is (2S)-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-methyl-2-(propanoylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-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-methyl-2-(propanoylamino)pentanamide
• PubChem CID: 176574780
• Molecular Formula: C33H49N9O9
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.37
• IUPAC Name: (2S)-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-methyl-2-(propanoylamino)pentanamide
• SMILES: CCC(=O)N[C@@H](CC(C)C)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/C33H49N9O9/c1-6-26(44)38-23(12-18(2)3)32(49)41-28(20(5)43)33(50)35-16-27(45)39-24(13-21-10-8-7-9-11-21)31(48)40-25(14-22-15-34-17-36-22)30(47)37-19(4)29(46)42-51/h7-11,15,17-20,23-25,28,43,51H,6,12-14,16H2,1-5H3,(H,34,36)(H,35,50)(H,37,47)(H,38,44)(H,39,45)(H,40,48)(H,41,49)(H,42,46)/t19-,20+,23-,24-,25-,28-/m0/s1
• InChIKey: VMKCQFJHWYWLCQ-HCUKFSNBSA-N
• XLogP: -1.90
• 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	715.81
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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 (2S)-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-methyl-2-(propanoylamino)pentanamide?

The IUPAC name of (2S)-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-methyl-2-(propanoylamino)pentanamide (CID 176574780) is (2S)-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-methyl-2-(propanoylamino)pentanamide.

What is the SMILES notation for (2S)-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-methyl-2-(propanoylamino)pentanamide?

The canonical SMILES for (2S)-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-methyl-2-(propanoylamino)pentanamide is CCC(=O)N[C@@H](CC(C)C)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)-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-methyl-2-(propanoylamino)pentanamide?

The InChIKey is VMKCQFJHWYWLCQ-HCUKFSNBSA-N. The full InChI is InChI=1S/C33H49N9O9/c1-6-26(44)38-23(12-18(2)3)32(49)41-28(20(5)43)33(50)35-16-27(45)39-24(13-21-10-8-7-9-11-21)31(48)40-25(14-22-15-34-17-36-22)30(47)37-19(4)29(46)42-51/h7-11,15,17-20,23-25,28,43,51H,6,12-14,16H2,1-5H3,(H,34,36)(H,35,50)(H,37,47)(H,38,44)(H,39,45)(H,40,48)(H,41,49)(H,42,46)/t19-,20+,23-,24-,25-,28-/m0/s1.

What are the key properties of (2S)-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-methyl-2-(propanoylamino)pentanamide?

(2S)-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-methyl-2-(propanoylamino)pentanamide has a molecular weight of 715.81 g/mol, XLogP of -1.90, 20 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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-methyl-2-(propanoylamino)pentanamide is sourced from PubChem (CID 176574780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).