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

C19H28ClN5O6S — CID 90656579

IUPAC(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)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/C19H28ClN5O6S/c1-11(2)7-15(21)18(27)22-9-17(26)23-13-8-16(19(28)24-29)25(10-13)32(30,31)14-5-3-12(20)4-6-14/h3-6,11,13,15-16,29H,7-10,21H2,1-2H3,(H,22,27)(H,23,26)(H,24,28)/t13-,15-,16-/m0/s1
InChIKeyKHIVHONNDHFPTA-BPUTZDHNSA-N
MW489.98 g/mol
LogP-0.42
Rot. Bonds9

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

(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide (PubChem CID 90656579) has the molecular formula C19H28ClN5O6S and a molecular weight of 489.98 g/mol. Its IUPAC name is (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
PubChem CID90656579
Molecular FormulaC19H28ClN5O6S
Molecular Weight489.98 g/mol
Exact Mass489.14
IUPAC Name(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)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/C19H28ClN5O6S/c1-11(2)7-15(21)18(27)22-9-17(26)23-13-8-16(19(28)24-29)25(10-13)32(30,31)14-5-3-12(20)4-6-14/h3-6,11,13,15-16,29H,7-10,21H2,1-2H3,(H,22,27)(H,23,26)(H,24,28)/t13-,15-,16-/m0/s1
InChIKeyKHIVHONNDHFPTA-BPUTZDHNSA-N
XLogP-0.42
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.98
LogP ≤ 5-0.42
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-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide (CID 90656579) is (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide is CC(C)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-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide?
The InChIKey is KHIVHONNDHFPTA-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H28ClN5O6S/c1-11(2)7-15(21)18(27)22-9-17(26)23-13-8-16(19(28)24-29)25(10-13)32(30,31)14-5-3-12(20)4-6-14/h3-6,11,13,15-16,29H,7-10,21H2,1-2H3,(H,22,27)(H,23,26)(H,24,28)/t13-,15-,16-/m0/s1.
What are the key properties of (2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide?
(2S,4S)-4-[[2-[[(2S)-2-amino-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide has a molecular weight of 489.98 g/mol, XLogP of -0.42, 9 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-4-methylpentanoyl]amino]acetyl]amino]-1-(4-chlorophenyl)sulfonyl-N-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 90656579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).