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

C28H36N4O4 — CID 166157074

IUPACN-[(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
SMILESC[C@@H](C=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3ccccc3[nH]1)C1CCCCC1)C2(C)C
InChIInChI=1S/C28H36N4O4/c1-16(15-33)29-26(35)24-22-19(28(22,2)3)14-32(24)27(36)23(17-9-5-4-6-10-17)31-25(34)21-13-18-11-7-8-12-20(18)30-21/h7-8,11-13,15-17,19,22-24,30H,4-6,9-10,14H2,1-3H3,(H,29,35)(H,31,34)/t16-,19-,22-,23-,24-/m0/s1
InChIKeyMYYNVRKQTHICAN-MUTMVCIVSA-N
MW492.62 g/mol
LogP3.03
Rot. Bonds7

About 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

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 (PubChem CID 166157074) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID166157074
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC NameN-[(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
SMILESC[C@@H](C=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3ccccc3[nH]1)C1CCCCC1)C2(C)C
InChIInChI=1S/C28H36N4O4/c1-16(15-33)29-26(35)24-22-19(28(22,2)3)14-32(24)27(36)23(17-9-5-4-6-10-17)31-25(34)21-13-18-11-7-8-12-20(18)30-21/h7-8,11-13,15-17,19,22-24,30H,4-6,9-10,14H2,1-3H3,(H,29,35)(H,31,34)/t16-,19-,22-,23-,24-/m0/s1
InChIKeyMYYNVRKQTHICAN-MUTMVCIVSA-N
XLogP3.03
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
(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-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid
CID 177107703
N-[(1S)-2-[(1R,2S,5S)-2-[[(2S)-4-chloro-3-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 167331582
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-[(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
(1R,2S,5S)-3-[(2S)-2-acetamido-2-cyclopropylacetyl]-6,6-dimethyl-N-[(2S)-1-oxopropan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170200795
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
(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-1-hydroxypropane-1-sulfonic acid
CID 167331689
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-[1-cyclopropyl-2-[(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]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide
CID 166156722
N-[(1S)-1-cyclopropyl-2-[(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]-2-oxoethyl]-4-fluoro-1H-indole-2-carboxamide
CID 167331645
N-[1-cyclopropyl-2-[(1R,2S,5S)-2-[(1-hydroxy-4,4-dimethyl-2-oxopentan-3-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 166156750

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](C=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)c1cc3ccccc3[nH]1)C1CCCCC1)C2(C)C.
What is the InChIKey of 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?
The InChIKey is MYYNVRKQTHICAN-MUTMVCIVSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-16(15-33)29-26(35)24-22-19(28(22,2)3)14-32(24)27(36)23(17-9-5-4-6-10-17)31-25(34)21-13-18-11-7-8-12-20(18)30-21/h7-8,11-13,15-17,19,22-24,30H,4-6,9-10,14H2,1-3H3,(H,29,35)(H,31,34)/t16-,19-,22-,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.62 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166157074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).