(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide

C28H39F3N4O4 — CID 52933268

IUPAC(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-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)N1CC[C@H]2[C@@H](C1)N2Cc1cc(F)c(F)cc1F
InChIInChI=1S/C28H39F3N4O4/c1-28(2,3)25(32-26(37)19(13-34(39)16-36)10-17-6-4-5-7-17)27(38)33-9-8-23-24(15-33)35(23)14-18-11-21(30)22(31)12-20(18)29/h11-12,16-17,19,23-25,39H,4-10,13-15H2,1-3H3,(H,32,37)/t19-,23+,24-,25-,35?/m1/s1
InChIKeyIJTNOOSRGCMEQN-YTCNECLTSA-N
MW552.64 g/mol
LogP3.46
Rot. Bonds10

About (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide

(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 52933268) has the molecular formula C28H39F3N4O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID52933268
Molecular FormulaC28H39F3N4O4
Molecular Weight552.64 g/mol
Exact Mass552.29
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-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)N1CC[C@H]2[C@@H](C1)N2Cc1cc(F)c(F)cc1F
InChIInChI=1S/C28H39F3N4O4/c1-28(2,3)25(32-26(37)19(13-34(39)16-36)10-17-6-4-5-7-17)27(38)33-9-8-23-24(15-33)35(23)14-18-11-21(30)22(31)12-20(18)29/h11-12,16-17,19,23-25,39H,4-10,13-15H2,1-3H3,(H,32,37)/t19-,23+,24-,25-,35?/m1/s1
InChIKeyIJTNOOSRGCMEQN-YTCNECLTSA-N
XLogP3.46
TPSA92.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.46
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', '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-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide (CID 52933268) is (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-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-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-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)N1CC[C@H]2[C@@H](C1)N2Cc1cc(F)c(F)cc1F.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is IJTNOOSRGCMEQN-YTCNECLTSA-N. The full InChI is InChI=1S/C28H39F3N4O4/c1-28(2,3)25(32-26(37)19(13-34(39)16-36)10-17-6-4-5-7-17)27(38)33-9-8-23-24(15-33)35(23)14-18-11-21(30)22(31)12-20(18)29/h11-12,16-17,19,23-25,39H,4-10,13-15H2,1-3H3,(H,32,37)/t19-,23+,24-,25-,35?/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 552.64 g/mol, XLogP of 3.46, 10 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-[(1R,6S)-7-[(2,4,5-trifluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]butan-2-yl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 52933268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).