(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

C30H40N6O5 — CID 170166661

IUPAC(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
SMILESCOC(C(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1nncc3ccccc13)C2(C)C)C(C)(C)C)C1CC1
InChIInChI=1S/C30H40N6O5/c1-29(2,3)24(34-27(39)23(41-6)15-11-12-15)28(40)36-14-18-19(30(18,4)5)22(36)26(38)33-21(25(31)37)20-17-10-8-7-9-16(17)13-32-35-20/h7-10,13,15,18-19,21-24H,11-12,14H2,1-6H3,(H2,31,37)(H,33,38)(H,34,39)/t18-,19-,21?,22-,23?,24?/m0/s1
InChIKeyRHTSDPNRBVTZSO-SHSVPEOXSA-N
MW564.69 g/mol
LogP1.71
Rot. Bonds9

About (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

(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 (PubChem CID 170166661) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170166661
Molecular FormulaC30H40N6O5
Molecular Weight564.69 g/mol
Exact Mass564.31
IUPAC Name(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
SMILESCOC(C(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1nncc3ccccc13)C2(C)C)C(C)(C)C)C1CC1
InChIInChI=1S/C30H40N6O5/c1-29(2,3)24(34-27(39)23(41-6)15-11-12-15)28(40)36-14-18-19(30(18,4)5)22(36)26(38)33-21(25(31)37)20-17-10-8-7-9-16(17)13-32-35-20/h7-10,13,15,18-19,21-24H,11-12,14H2,1-6H3,(H2,31,37)(H,33,38)(H,34,39)/t18-,19-,21?,22-,23?,24?/m0/s1
InChIKeyRHTSDPNRBVTZSO-SHSVPEOXSA-N
XLogP1.71
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
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
(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)-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-[(2S)-2-[[(3S)-oxolane-3-carbonyl]amino]-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194145
(1R,2S,5S)-N-[cyano(phthalazin-1-yl)methyl]-3-[3-ethoxy-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194057
(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)-N-[2-amino-1-(9-methoxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)-2-oxoethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 169194418
2,3-dihydro-1H-inden-2-yl 2-[[(2R)-1-[(1R,2S,5S)-2-[(3-amino-1-cyclopropyl-2,3-dioxopropyl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 71067201
(1R,2S,5S)-N-[cyano-(3-methoxyisoquinolin-4-yl)methyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 171608620

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(C(=O)NC(C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(N)=O)c1nncc3ccccc13)C2(C)C)C(C)(C)C)C1CC1.
What is the InChIKey of (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?
The InChIKey is RHTSDPNRBVTZSO-SHSVPEOXSA-N. The full InChI is InChI=1S/C30H40N6O5/c1-29(2,3)24(34-27(39)23(41-6)15-11-12-15)28(40)36-14-18-19(30(18,4)5)22(36)26(38)33-21(25(31)37)20-17-10-8-7-9-16(17)13-32-35-20/h7-10,13,15,18-19,21-24H,11-12,14H2,1-6H3,(H2,31,37)(H,33,38)(H,34,39)/t18-,19-,21?,22-,23?,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 564.69 g/mol, XLogP of 1.71, 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)-3-[2-[(2-cyclopropyl-2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170166661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).