(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H36N6O5 — CID 169194145

IUPAC(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)NC(C(N)=O)c3nncc4ccccc34)N(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCOC3)C[C@@H]21
InChIInChI=1S/C32H36N6O5/c1-32(2)22-16-38(31(42)23(14-18-8-4-3-5-9-18)35-29(40)20-12-13-43-17-20)27(24(22)32)30(41)36-26(28(33)39)25-21-11-7-6-10-19(21)15-34-37-25/h3-11,15,20,22-24,26-27H,12-14,16-17H2,1-2H3,(H2,33,39)(H,35,40)(H,36,41)/t20-,22-,23-,24-,26?,27-/m0/s1
InChIKeyCTFLYRRYMPRQQX-SMFGMGFYSA-N
MW584.68 g/mol
LogP1.52
Rot. Bonds9

About (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169194145) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID169194145
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Name(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC1(C)[C@@H]2[C@@H](C(=O)NC(C(N)=O)c3nncc4ccccc34)N(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCOC3)C[C@@H]21
InChIInChI=1S/C32H36N6O5/c1-32(2)22-16-38(31(42)23(14-18-8-4-3-5-9-18)35-29(40)20-12-13-43-17-20)27(24(22)32)30(41)36-26(28(33)39)25-21-11-7-6-10-19(21)15-34-37-25/h3-11,15,20,22-24,26-27H,12-14,16-17H2,1-2H3,(H2,33,39)(H,35,40)(H,36,41)/t20-,22-,23-,24-,26?,27-/m0/s1
InChIKeyCTFLYRRYMPRQQX-SMFGMGFYSA-N
XLogP1.52
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide 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

(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170165703
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[3-(oxolan-3-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167837
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(cyclopropanecarbonylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166583
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[(2S)-3,3-dimethyl-2-(oxetan-3-ylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193890
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170167421
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-3-[2-[(2-cyclopropyl-2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170166661
methyl (1R,2S,5S)-3-[(2S)-3-cyclopropyl-2-[[(3S)-oxolane-3-carbonyl]amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169193204
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169193702
(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-[[2-[(3R)-oxolan-3-yl]acetyl]amino]-3-pyridin-4-ylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194373
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[(2S)-3-[ethyl(methyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194200
6,6-dimethyl-3-[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170164560
tert-butyl N-[1-[(1R,2S,5S)-2-[[cyano(phthalazin-1-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170167375

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169194145) is (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)[C@@H]2[C@@H](C(=O)NC(C(N)=O)c3nncc4ccccc34)N(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]3CCOC3)C[C@@H]21.
What is the InChIKey of (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is CTFLYRRYMPRQQX-SMFGMGFYSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-32(2)22-16-38(31(42)23(14-18-8-4-3-5-9-18)35-29(40)20-12-13-43-17-20)27(24(22)32)30(41)36-26(28(33)39)25-21-11-7-6-10-19(21)15-34-37-25/h3-11,15,20,22-24,26-27H,12-14,16-17H2,1-2H3,(H2,33,39)(H,35,40)(H,36,41)/t20-,22-,23-,24-,26?,27-/m0/s1.
What are the key properties of (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 584.68 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-(2-amino-2-oxo-1-phthalazin-1-ylethyl)-6,6-dimethyl-3-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169194145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).