(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide

C29H42F2N4O4 — CID 74221028

IUPAC(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(N2Cc3c(F)ccc(F)c3C2)CC1
InChIInChI=1S/C29H42F2N4O4/c1-29(2,3)26(32-27(37)20(15-35(39)18-36)14-19-6-4-5-7-19)28(38)33-12-10-21(11-13-33)34-16-22-23(17-34)25(31)9-8-24(22)30/h8-9,18-21,26,39H,4-7,10-17H2,1-3H3,(H,32,37)/t20-,26-/m1/s1
InChIKeyNVGLTCCCVLIKBP-FQRUVTKNSA-N
MW548.68 g/mol
LogP3.85
Rot. Bonds9

About (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide

(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 74221028) has the molecular formula C29H42F2N4O4 and a molecular weight of 548.68 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID74221028
Molecular FormulaC29H42F2N4O4
Molecular Weight548.68 g/mol
Exact Mass548.32
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(N2Cc3c(F)ccc(F)c3C2)CC1
InChIInChI=1S/C29H42F2N4O4/c1-29(2,3)26(32-27(37)20(15-35(39)18-36)14-19-6-4-5-7-19)28(38)33-12-10-21(11-13-33)34-16-22-23(17-34)25(31)9-8-24(22)30/h8-9,18-21,26,39H,4-7,10-17H2,1-3H3,(H,32,37)/t20-,26-/m1/s1
InChIKeyNVGLTCCCVLIKBP-FQRUVTKNSA-N
XLogP3.85
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide (CID 74221028) is (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide is CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC(N2Cc3c(F)ccc(F)c3C2)CC1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is NVGLTCCCVLIKBP-FQRUVTKNSA-N. The full InChI is InChI=1S/C29H42F2N4O4/c1-29(2,3)26(32-27(37)20(15-35(39)18-36)14-19-6-4-5-7-19)28(38)33-12-10-21(11-13-33)34-16-22-23(17-34)25(31)9-8-24(22)30/h8-9,18-21,26,39H,4-7,10-17H2,1-3H3,(H,32,37)/t20-,26-/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 548.68 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[4-(4,7-difluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 74221028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).