(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

C30H32ClN5O10 — CID 121493953

IUPAC(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)NO)Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIInChI=1S/C30H32ClN5O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(46-36-24)13-19(14-25(37)35-45)29(43)34-23(9-11-27(40)41)30(44)33-22(28(32)42)8-10-26(38)39/h1-7,12,15,19,22-23,45H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,35,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1
InChIKeyVBMQORMYXJZHKU-OIBXWCBGSA-N
MW658.06 g/mol
LogP1.90
Rot. Bonds17

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 121493953) has the molecular formula C30H32ClN5O10 and a molecular weight of 658.06 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID121493953
Molecular FormulaC30H32ClN5O10
Molecular Weight658.06 g/mol
Exact Mass657.18
IUPAC Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)NO)Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIInChI=1S/C30H32ClN5O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(46-36-24)13-19(14-25(37)35-45)29(43)34-23(9-11-27(40)41)30(44)33-22(28(32)42)8-10-26(38)39/h1-7,12,15,19,22-23,45H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,35,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1
InChIKeyVBMQORMYXJZHKU-OIBXWCBGSA-N
XLogP1.90
TPSA251.25 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.06
LogP ≤ 51.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid (CID 121493953) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CC(=O)NO)Cc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is VBMQORMYXJZHKU-OIBXWCBGSA-N. The full InChI is InChI=1S/C30H32ClN5O10/c31-20-3-1-2-18(12-20)16-4-6-17(7-5-16)24-15-21(46-36-24)13-19(14-25(37)35-45)29(43)34-23(9-11-27(40)41)30(44)33-22(28(32)42)8-10-26(38)39/h1-7,12,15,19,22-23,45H,8-11,13-14H2,(H2,32,42)(H,33,44)(H,34,43)(H,35,37)(H,38,39)(H,40,41)/t19-,22+,23+/m1/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 658.06 g/mol, XLogP of 1.90, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2R)-2-[[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]methyl]-4-(hydroxyamino)-4-oxobutanoyl]amino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 121493953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).