(2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide

C33H43F2N5O7 — CID 135370385

IUPAC(2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide
SMILESCCC(C)[C@@H](C(=O)N[C@@H](CCNC(=O)c1cc(F)cc(F)c1)C(=O)NO)N(C)C(=O)[C@@H]1CCCN1C(=O)CCCOc1ccccc1
InChIInChI=1S/C33H43F2N5O7/c1-4-21(2)29(32(44)37-26(31(43)38-46)14-15-36-30(42)22-18-23(34)20-24(35)19-22)39(3)33(45)27-12-8-16-40(27)28(41)13-9-17-47-25-10-6-5-7-11-25/h5-7,10-11,18-21,26-27,29,46H,4,8-9,12-17H2,1-3H3,(H,36,42)(H,37,44)(H,38,43)/t21?,26-,27-,29-/m0/s1
InChIKeyFXZCSCVWVJALHV-HQKAHZAFSA-N
MW659.73 g/mol
LogP2.80
Rot. Bonds16

About (2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide (PubChem CID 135370385) has the molecular formula C33H43F2N5O7 and a molecular weight of 659.73 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide
PubChem CID135370385
Molecular FormulaC33H43F2N5O7
Molecular Weight659.73 g/mol
Exact Mass659.31
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide
SMILESCCC(C)[C@@H](C(=O)N[C@@H](CCNC(=O)c1cc(F)cc(F)c1)C(=O)NO)N(C)C(=O)[C@@H]1CCCN1C(=O)CCCOc1ccccc1
InChIInChI=1S/C33H43F2N5O7/c1-4-21(2)29(32(44)37-26(31(43)38-46)14-15-36-30(42)22-18-23(34)20-24(35)19-22)39(3)33(45)27-12-8-16-40(27)28(41)13-9-17-47-25-10-6-5-7-11-25/h5-7,10-11,18-21,26-27,29,46H,4,8-9,12-17H2,1-3H3,(H,36,42)(H,37,44)(H,38,43)/t21?,26-,27-,29-/m0/s1
InChIKeyFXZCSCVWVJALHV-HQKAHZAFSA-N
XLogP2.80
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.73
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide (CID 135370385) is (2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide is CCC(C)[C@@H](C(=O)N[C@@H](CCNC(=O)c1cc(F)cc(F)c1)C(=O)NO)N(C)C(=O)[C@@H]1CCCN1C(=O)CCCOc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide?
The InChIKey is FXZCSCVWVJALHV-HQKAHZAFSA-N. The full InChI is InChI=1S/C33H43F2N5O7/c1-4-21(2)29(32(44)37-26(31(43)38-46)14-15-36-30(42)22-18-23(34)20-24(35)19-22)39(3)33(45)27-12-8-16-40(27)28(41)13-9-17-47-25-10-6-5-7-11-25/h5-7,10-11,18-21,26-27,29,46H,4,8-9,12-17H2,1-3H3,(H,36,42)(H,37,44)(H,38,43)/t21?,26-,27-,29-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide has a molecular weight of 659.73 g/mol, XLogP of 2.80, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-4-[(3,5-difluorobenzoyl)amino]-1-(hydroxyamino)-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-N-methyl-1-(4-phenoxybutanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135370385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).