(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride

C18H28ClN5O6S2 — CID 90656598

IUPAC(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C18H27N5O6S2.ClH/c1-30-8-7-14(19)17(25)20-10-16(24)21-12-9-15(18(26)22-27)23(11-12)31(28,29)13-5-3-2-4-6-13;/h2-6,12,14-15,27H,7-11,19H2,1H3,(H,20,25)(H,21,24)(H,22,26);1H/t12-,14-,15-;/m0./s1
InChIKeyGOQYPYXGXLIDNM-XJPBFQKESA-N
MW510.04 g/mol
LogP-0.94
Rot. Bonds10

About (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride

(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride (PubChem CID 90656598) has the molecular formula C18H28ClN5O6S2 and a molecular weight of 510.04 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
PubChem CID90656598
Molecular FormulaC18H28ClN5O6S2
Molecular Weight510.04 g/mol
Exact Mass509.12
IUPAC Name(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl
InChIInChI=1S/C18H27N5O6S2.ClH/c1-30-8-7-14(19)17(25)20-10-16(24)21-12-9-15(18(26)22-27)23(11-12)31(28,29)13-5-3-2-4-6-13;/h2-6,12,14-15,27H,7-11,19H2,1H3,(H,20,25)(H,21,24)(H,22,26);1H/t12-,14-,15-;/m0./s1
InChIKeyGOQYPYXGXLIDNM-XJPBFQKESA-N
XLogP-0.94
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 5-0.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
(2S)-2-amino-N-[2-(cyclohexylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 119309564
(2R,4S)-1-(4-butoxyphenyl)sulfonyl-N-hydroxy-4-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]pyrrolidine-2-carboxamide
CID 10837557
5-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18313302
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
(2R)-2-amino-N-[2-(cyclopropylamino)-2-oxoethyl]-3-phenylpropanamide
CID 55030074
(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 61180691
(2S)-2-amino-N-[2-[benzyl(ethyl)amino]-2-oxoethyl]-4-methylsulfanylbutanamide
CID 119304508
(2R)-2-amino-N-[2-(N-methylanilino)ethyl]-4-methylsulfanylbutanamide
CID 104908153
(2R)-2-amino-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 104906766
(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175708766

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride (CID 90656598) is (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride is CSCC[C@H](N)C(=O)NCC(=O)N[C@H]1C[C@@H](C(=O)NO)N(S(=O)(=O)c2ccccc2)C1.Cl.
What is the InChIKey of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is GOQYPYXGXLIDNM-XJPBFQKESA-N. The full InChI is InChI=1S/C18H27N5O6S2.ClH/c1-30-8-7-14(19)17(25)20-10-16(24)21-12-9-15(18(26)22-27)23(11-12)31(28,29)13-5-3-2-4-6-13;/h2-6,12,14-15,27H,7-11,19H2,1H3,(H,20,25)(H,21,24)(H,22,26);1H/t12-,14-,15-;/m0./s1.
What are the key properties of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride?
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 510.04 g/mol, XLogP of -0.94, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-1-(benzenesulfonyl)-N-hydroxypyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 90656598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).