(2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide

C16H22ClN5O6S — CID 90656575

IUPAC(2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClN5O6S/c1-9(18)15(24)19-7-14(23)20-11-6-13(16(25)21-26)22(8-11)29(27,28)12-4-2-10(17)3-5-12/h2-5,9,11,13,26H,6-8,18H2,1H3,(H,19,24)(H,20,23)(H,21,25)/t9-,11-,13-/m0/s1
InChIKeyPHEVWPSNUPXAFQ-GAFUQQFSSA-N
MW447.90 g/mol
LogP-1.44
Rot. Bonds7

About (2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide

(2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide (PubChem CID 90656575) has the molecular formula C16H22ClN5O6S and a molecular weight of 447.90 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
PubChem CID90656575
Molecular FormulaC16H22ClN5O6S
Molecular Weight447.90 g/mol
Exact Mass447.10
IUPAC Name(2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
SMILESC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H22ClN5O6S/c1-9(18)15(24)19-7-14(23)20-11-6-13(16(25)21-26)22(8-11)29(27,28)12-4-2-10(17)3-5-12/h2-5,9,11,13,26H,6-8,18H2,1H3,(H,19,24)(H,20,23)(H,21,25)/t9-,11-,13-/m0/s1
InChIKeyPHEVWPSNUPXAFQ-GAFUQQFSSA-N
XLogP-1.44
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 5-1.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 90656576
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 90656598
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide
CID 10837557
1-(4-chlorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 3219681
(2R,4R)-1-(3,4-dichlorophenyl)sulfonyl-4-[(2,4-dimethoxybenzoyl)amino]-N-hydroxypyrrolidine-2-carboxamide
CID 70697478
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclopropylamino)-2-oxoethyl]propanamide
CID 18163880
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395
(2R)-2-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 119835947
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7534262
(2S,4S)-4-amino-1-(3-chloro-4-methylphenyl)sulfonyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56708275

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide (CID 90656575) is (2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide is C[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide?
The InChIKey is PHEVWPSNUPXAFQ-GAFUQQFSSA-N. The full InChI is InChI=1S/C16H22ClN5O6S/c1-9(18)15(24)19-7-14(23)20-11-6-13(16(25)21-26)22(8-11)29(27,28)12-4-2-10(17)3-5-12/h2-5,9,11,13,26H,6-8,18H2,1H3,(H,19,24)(H,20,23)(H,21,25)/t9-,11-,13-/m0/s1.
What are the key properties of (2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide has a molecular weight of 447.90 g/mol, XLogP of -1.44, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 90656575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).