(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

C24H26N6O2 — CID 90945810

IUPAC(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
SMILES[C-]#[N+]c1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C24H26N6O2/c1-27-15-3-4-18-13(6-15)2-5-20(18)30-17-9-22(24(30)32)28(11-17)12-19(26)23(31)29-16(10-25)7-14-8-21(14)29/h3-4,6,14,16-17,19-22H,2,5,7-9,11-12,26H2/t14-,16+,17+,19+,20-,21?,22+/m1/s1
InChIKeySLIXYTZHFZUAQM-FZRUSQKFSA-N
MW430.51 g/mol
LogP1.35
Rot. Bonds4

About (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

(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 (PubChem CID 90945810) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90945810
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name(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
SMILES[C-]#[N+]c1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1C2C[C@H]2C[C@H]1C#N
InChIInChI=1S/C24H26N6O2/c1-27-15-3-4-18-13(6-15)2-5-20(18)30-17-9-22(24(30)32)28(11-17)12-19(26)23(31)29-16(10-25)7-14-8-21(14)29/h3-4,6,14,16-17,19-22H,2,5,7-9,11-12,26H2/t14-,16+,17+,19+,20-,21?,22+/m1/s1
InChIKeySLIXYTZHFZUAQM-FZRUSQKFSA-N
XLogP1.35
TPSA98.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]c1ccc2c(c1)CC[C@H]2N1C(=O)[C@@H]2C[C@H]1CN2C[C@H](N)C(=O)N1C2C[C@H]2C[C@H]1C#N.
What is the InChIKey of (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?
The InChIKey is SLIXYTZHFZUAQM-FZRUSQKFSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-27-15-3-4-18-13(6-15)2-5-20(18)30-17-9-22(24(30)32)28(11-17)12-19(26)23(31)29-16(10-25)7-14-8-21(14)29/h3-4,6,14,16-17,19-22H,2,5,7-9,11-12,26H2/t14-,16+,17+,19+,20-,21?,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 430.51 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90945810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).