N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

C28H40N4O4 — CID 170203889

IUPACN-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2C([C@H]1C(=O)NC(CO)C(C)C)C2(C)C
InChIInChI=1S/C28H40N4O4/c1-15(2)11-21(30-25(34)20-12-17-9-7-8-10-19(17)29-20)27(36)32-13-18-23(28(18,5)6)24(32)26(35)31-22(14-33)16(3)4/h7-10,12,15-16,18,21-24,29,33H,11,13-14H2,1-6H3,(H,30,34)(H,31,35)/t18?,21-,22?,23?,24-/m0/s1
InChIKeyJXORYKVIRYLAJV-YHZBEEIOSA-N
MW496.65 g/mol
LogP2.93
Rot. Bonds9

About N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (PubChem CID 170203889) has the molecular formula C28H40N4O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
PubChem CID170203889
Molecular FormulaC28H40N4O4
Molecular Weight496.65 g/mol
Exact Mass496.30
IUPAC NameN-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2C([C@H]1C(=O)NC(CO)C(C)C)C2(C)C
InChIInChI=1S/C28H40N4O4/c1-15(2)11-21(30-25(34)20-12-17-9-7-8-10-19(17)29-20)27(36)32-13-18-23(28(18,5)6)24(32)26(35)31-22(14-33)16(3)4/h7-10,12,15-16,18,21-24,29,33H,11,13-14H2,1-6H3,(H,30,34)(H,31,35)/t18?,21-,22?,23?,24-/m0/s1
InChIKeyJXORYKVIRYLAJV-YHZBEEIOSA-N
XLogP2.93
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166157022
N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 167331638
N-[(2S)-1-[(1R,2S,5S)-2-formyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 167203306
N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 166157236
N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-[[(2S)-1-oxopropan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-1H-indole-2-carboxamide
CID 166157074
(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-(1H-indole-2-carbonylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid
CID 167331608
N-[(2S)-4-methyl-1-oxo-1-[(1S,4R,5S)-1,4,6,6-tetramethyl-3-azabicyclo[3.1.0]hexan-3-yl]pentan-2-yl]-1H-indole-2-carboxamide
CID 170203857
N-[(2S)-1-[(1R,2S,5S)-2-[(2,2-dimethyl-4-oxohex-5-en-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166156766
N-[(2S)-1-[(1R,2S,5S)-2-[[4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-fluoro-1H-indole-2-carboxamide
CID 166156955
N-[(2S)-1-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-4-methyl-1H-indole-2-carboxamide
CID 177107686
(1R,2S,5S)-N-[(2S)-4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-3-(1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166936807
sodium (2S)-2-[[(1R,2S,5S)-3-[(2S)-2-[(4-fluoro-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonate
CID 177107716

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide (CID 170203889) is N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CC2C([C@H]1C(=O)NC(CO)C(C)C)C2(C)C.
What is the InChIKey of N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is JXORYKVIRYLAJV-YHZBEEIOSA-N. The full InChI is InChI=1S/C28H40N4O4/c1-15(2)11-21(30-25(34)20-12-17-9-7-8-10-19(17)29-20)27(36)32-13-18-23(28(18,5)6)24(32)26(35)31-22(14-33)16(3)4/h7-10,12,15-16,18,21-24,29,33H,11,13-14H2,1-6H3,(H,30,34)(H,31,35)/t18?,21-,22?,23?,24-/m0/s1.
What are the key properties of N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 496.65 g/mol, XLogP of 2.93, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S)-2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 170203889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).