(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

C24H28FN5O2 — CID 70998175

IUPAC(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CC1
InChIInChI=1S/C24H28FN5O2/c25-16-5-3-14(4-6-16)22(13-1-2-13)30-18-9-21(24(30)32)28(11-18)12-19(27)23(31)29-17(10-26)7-15-8-20(15)29/h3-6,13,15,17-22H,1-2,7-9,11-12,27H2/t15-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyVQNSIGYZWRJDRA-AWZNDACSSA-N
MW437.52 g/mol
LogP1.40
Rot. Bonds6

About (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile

(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 70998175) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID70998175
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC Name(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CC1
InChIInChI=1S/C24H28FN5O2/c25-16-5-3-14(4-6-16)22(13-1-2-13)30-18-9-21(24(30)32)28(11-18)12-19(27)23(31)29-17(10-26)7-15-8-20(15)29/h3-6,13,15,17-22H,1-2,7-9,11-12,27H2/t15-,17+,18+,19+,20+,21+,22+/m1/s1
InChIKeyVQNSIGYZWRJDRA-AWZNDACSSA-N
XLogP1.40
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143276
(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70643066
(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143237
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S)-5-[bis(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 140511173
(3S,5S)-2-[(2S)-3-[(1S,4S)-5-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpropanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70642172
(1S,3S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 70643061
(1S)-2-[2-amino-3-[(1S)-5-(4-fluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71000237
1-[2-amino-3-[(1S)-5-[cyclobutyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]pyrrolidine-2-carbonitrile
CID 71000281
(1S,5S)-2-[2-amino-3-[(1S)-5-(3,5-difluorophenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 71000472
4-[(1S)-1-[(1R,4R)-5-[(2S)-2-amino-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzamide
CID 59143139
1-[2-amino-3-[(4S)-5-[(S)-cyclohexyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-4-methylpyrrolidine-2-carbonitrile
CID 70647471
tert-butyl N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-[(1S,4S)-5-[(R)-cyclopentyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamate
CID 70932558

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 70998175) is (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)CN1C[C@@H]2C[C@H]1C(=O)N2[C@H](c1ccc(F)cc1)C1CC1.
What is the InChIKey of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is VQNSIGYZWRJDRA-AWZNDACSSA-N. The full InChI is InChI=1S/C24H28FN5O2/c25-16-5-3-14(4-6-16)22(13-1-2-13)30-18-9-21(24(30)32)28(11-18)12-19(27)23(31)29-17(10-26)7-15-8-20(15)29/h3-6,13,15,17-22H,1-2,7-9,11-12,27H2/t15-,17+,18+,19+,20+,21+,22+/m1/s1.
What are the key properties of (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 437.52 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 70998175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).