(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide

C29H40F4N4O4 — CID 74220896

IUPAC(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-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)c(F)c(F)c(F)c3C2)CC1
InChIInChI=1S/C29H40F4N4O4/c1-29(2,3)26(34-27(39)18(13-37(41)16-38)12-17-6-4-5-7-17)28(40)35-10-8-19(9-11-35)36-14-20-21(15-36)23(31)25(33)24(32)22(20)30/h16-19,26,41H,4-15H2,1-3H3,(H,34,39)/t18-,26-/m1/s1
InChIKeyXISNYZPFANBDTD-WXTAPIANSA-N
MW584.66 g/mol
LogP4.12
Rot. Bonds9

About (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide

(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 74220896) has the molecular formula C29H40F4N4O4 and a molecular weight of 584.66 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID74220896
Molecular FormulaC29H40F4N4O4
Molecular Weight584.66 g/mol
Exact Mass584.30
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-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)c(F)c(F)c(F)c3C2)CC1
InChIInChI=1S/C29H40F4N4O4/c1-29(2,3)26(34-27(39)18(13-37(41)16-38)12-17-6-4-5-7-17)28(40)35-10-8-19(9-11-35)36-14-20-21(15-36)23(31)25(33)24(32)22(20)30/h16-19,26,41H,4-15H2,1-3H3,(H,34,39)/t18-,26-/m1/s1
InChIKeyXISNYZPFANBDTD-WXTAPIANSA-N
XLogP4.12
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide (CID 74220896) is (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-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)c(F)c(F)c(F)c3C2)CC1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is XISNYZPFANBDTD-WXTAPIANSA-N. The full InChI is InChI=1S/C29H40F4N4O4/c1-29(2,3)26(34-27(39)18(13-37(41)16-38)12-17-6-4-5-7-17)28(40)35-10-8-19(9-11-35)36-14-20-21(15-36)23(31)25(33)24(32)22(20)30/h16-19,26,41H,4-15H2,1-3H3,(H,34,39)/t18-,26-/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 584.66 g/mol, XLogP of 4.12, 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)-3,3-dimethyl-1-oxo-1-[4-(4,5,6,7-tetrafluoro-1,3-dihydroisoindol-2-yl)piperidin-1-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 74220896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).