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

C18H26ClN5O6S — CID 90656577

IUPAC(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
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
InChIInChI=1S/C18H26ClN5O6S/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)/t12-,14-,16-/m0/s1
InChIKeyGALCLVDAEGADOU-NOLJZWGESA-N
MW475.96 g/mol
LogP-0.81
Rot. Bonds8

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

(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide (PubChem CID 90656577) has the molecular formula C18H26ClN5O6S and a molecular weight of 475.96 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.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
PubChem CID90656577
Molecular FormulaC18H26ClN5O6S
Molecular Weight475.96 g/mol
Exact Mass475.13
IUPAC Name(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
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
InChIInChI=1S/C18H26ClN5O6S/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)/t12-,14-,16-/m0/s1
InChIKeyGALCLVDAEGADOU-NOLJZWGESA-N
XLogP-0.81
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 5-0.81
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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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?
The IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide (CID 90656577) is (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide.
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?
The canonical SMILES for (2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide 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.
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?
The InChIKey is GALCLVDAEGADOU-NOLJZWGESA-N. The full InChI is InChI=1S/C18H26ClN5O6S/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)/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?
(2S,4S)-4-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide has a molecular weight of 475.96 g/mol, XLogP of -0.81, 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 is sourced from PubChem (CID 90656577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).