(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride

C18H27Cl2N5O6S — CID 90656576

IUPAC(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCC(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.Cl
InChIInChI=1S/C18H26ClN5O6S.ClH/c1-10(2)16(20)18(27)21-8-15(25)22-12-7-14(17(26)23-28)24(9-12)31(29,30)13-5-3-11(19)4-6-13;/h3-6,10,12,14,16,28H,7-9,20H2,1-2H3,(H,21,27)(H,22,25)(H,23,26);1H/t12-,14-,16-;/m0./s1
InChIKeyBKMMQEKCFHRNPR-SAJNASKISA-N
MW512.42 g/mol
LogP-0.39
Rot. Bonds8

About (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride (PubChem CID 90656576) has the molecular formula C18H27Cl2N5O6S and a molecular weight of 512.42 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
PubChem CID90656576
Molecular FormulaC18H27Cl2N5O6S
Molecular Weight512.42 g/mol
Exact Mass511.11
IUPAC Name(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCC(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.Cl
InChIInChI=1S/C18H26ClN5O6S.ClH/c1-10(2)16(20)18(27)21-8-15(25)22-12-7-14(17(26)23-28)24(9-12)31(29,30)13-5-3-11(19)4-6-13;/h3-6,10,12,14,16,28H,7-9,20H2,1-2H3,(H,21,27)(H,22,25)(H,23,26);1H/t12-,14-,16-;/m0./s1
InChIKeyBKMMQEKCFHRNPR-SAJNASKISA-N
XLogP-0.39
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.42
LogP ≤ 5-0.39
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-aminopropanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
CID 90656575
(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
2-amino-N-(2-chloroprop-2-enyl)-3-methylbutanamide
CID 115734359
(2S)-2-amino-N-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 119268231
(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
(2S)-2-amino-N-[2-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)-2-oxoethyl]-3-methylbutanamide
CID 82964536
(2R,4S)-1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 11869799
(2S)-2-amino-3-methyl-N-[(4-sulfamoylphenyl)methyl]butanamide;hydrochloride
CID 119263313
1-(4-chlorophenyl)sulfonyl-N-cyclopropylpyrrolidine-2-carboxamide
CID 43011395

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride (CID 90656576) is (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride is CC(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.Cl.
What is the InChIKey of (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is BKMMQEKCFHRNPR-SAJNASKISA-N. The full InChI is InChI=1S/C18H26ClN5O6S.ClH/c1-10(2)16(20)18(27)21-8-15(25)22-12-7-14(17(26)23-28)24(9-12)31(29,30)13-5-3-11(19)4-6-13;/h3-6,10,12,14,16,28H,7-9,20H2,1-2H3,(H,21,27)(H,22,25)(H,23,26);1H/t12-,14-,16-;/m0./s1.
What are the key properties of (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 512.42 g/mol, XLogP of -0.39, 8 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-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 90656576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).