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

C24H29N5O2 — CID 58253497

IUPAC(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCc1ccc2c(c1)CC[C@@H]2N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)CC2C[C@@H]21
InChIInChI=1S/C24H29N5O2/c1-13-2-4-18-14(6-13)3-5-20(18)29-17-9-22(24(29)31)27(11-17)12-19(26)23(30)28-16(10-25)7-15-8-21(15)28/h2,4,6,15-17,19-22H,3,5,7-9,11-12,26H2,1H3/t15?,16-,17+,19-,20-,21-,22+/m0/s1
InChIKeyAHAFGAWNXLPMAL-HAROYELXSA-N
MW419.53 g/mol
LogP1.11
Rot. Bonds4

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

(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 58253497) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-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)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID58253497
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
SMILESCc1ccc2c(c1)CC[C@@H]2N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)CC2C[C@@H]21
InChIInChI=1S/C24H29N5O2/c1-13-2-4-18-14(6-13)3-5-20(18)29-17-9-22(24(29)31)27(11-17)12-19(26)23(30)28-16(10-25)7-15-8-21(15)28/h2,4,6,15-17,19-22H,3,5,7-9,11-12,26H2,1H3/t15?,16-,17+,19-,20-,21-,22+/m0/s1
InChIKeyAHAFGAWNXLPMAL-HAROYELXSA-N
XLogP1.11
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3S,5S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-fluoro-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 59143177
(1R)-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]-2,3-dihydro-1H-indene-5-carboxamide
CID 59143181
(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]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59143224
(1R)-1-[(1R,4R)-5-[(2S)-2-amino-3-[(1S,3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 58253550
(1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 143319665
(3S,5S)-2-[(2S)-2-amino-3-[(1S,4S)-5-[(1R)-5-isocyano-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 90945810
(1S)-1-[(4S)-5-[2-amino-3-[(1S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 71000466
(1S,4S)-5-[(2S)-2-amino-3-[(1S,3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 70643104
(1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 70642175
(1R)-1-[(1S,4S)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 70642176
[(1R)-1-[(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-inden-5-yl] formate
CID 58253599
(1R,4R)-5-[(2S)-3-[(3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-methyl-3-oxopropyl]-3-oxo-2-[(1S)-5-(sulfinoamino)-2,3-dihydro-1H-inden-1-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 58254033

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-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)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile (CID 58253497) is (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-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)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-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)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile is Cc1ccc2c(c1)CC[C@@H]2N1C(=O)[C@H]2C[C@@H]1CN2C[C@H](N)C(=O)N1[C@H](C#N)CC2C[C@@H]21.
What is the InChIKey of (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is AHAFGAWNXLPMAL-HAROYELXSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-13-2-4-18-14(6-13)3-5-20(18)29-17-9-22(24(29)31)27(11-17)12-19(26)23(30)28-16(10-25)7-15-8-21(15)28/h2,4,6,15-17,19-22H,3,5,7-9,11-12,26H2,1H3/t15?,16-,17+,19-,20-,21-,22+/m0/s1.
What are the key properties of (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile?
(1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-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 419.53 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-2-[(2S)-2-amino-3-[(1R,4R)-5-[(1S)-5-methyl-2,3-dihydro-1H-inden-1-yl]-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 58253497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).