(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C30H49N5O5 — CID 46885463

IUPAC(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C30H49N5O5/c1-8-13-20(24(36)26(38)31-16-9-2)32-25(37)23-21-19(30(21,6)7)17-35(23)27(39)22(18-14-11-10-12-15-18)33-28(40)34-29(3,4)5/h9,18-23H,2,8,10-17H2,1,3-7H3,(H,31,38)(H,32,37)(H2,33,34,40)/t19-,20?,21-,22-,23-/m0/s1
InChIKeyHPFSAHVJWOZGPC-KLYMBLKMSA-N
MW559.75 g/mol
LogP2.67
Rot. Bonds11

About (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 46885463) has the molecular formula C30H49N5O5 and a molecular weight of 559.75 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID46885463
Molecular FormulaC30H49N5O5
Molecular Weight559.75 g/mol
Exact Mass559.37
IUPAC Name(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C
InChIInChI=1S/C30H49N5O5/c1-8-13-20(24(36)26(38)31-16-9-2)32-25(37)23-21-19(30(21,6)7)17-35(23)27(39)22(18-14-11-10-12-15-18)33-28(40)34-29(3,4)5/h9,18-23H,2,8,10-17H2,1,3-7H3,(H,31,38)(H,32,37)(H2,33,34,40)/t19-,20?,21-,22-,23-/m0/s1
InChIKeyHPFSAHVJWOZGPC-KLYMBLKMSA-N
XLogP2.67
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.75
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

Boceprevir
CID 10324367
4-cyclobutyl-3-{[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(propan-2-ylcarbamoyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 10029184
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-6,6-dimethyl-2-{[1-oxo-1-(prop-2-en-1-ylcarbamoyl)pentan-2-yl]carbamoyl}-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 16087150
3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclopropyl-2-oxobutanamide
CID 16087169
3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclopropyl-2-oxobutanamide
CID 16087171
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[(1-carbamoyl-1-oxohex-5-en-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 16087196
4-cyclopropyl-3-{[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(propan-2-ylcarbamoyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 16087206
4-cyclobutyl-3-{[(1R,2S,5S)-3-[(2S)-2-({[(2R)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 16087207
4-cyclopropyl-3-{[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-{[(1-methylcyclopropyl)carbamoyl]amino}butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-2-oxobutanamide
CID 16087208
3-{[(1R,2S,5S)-3-[(2S)-2-[(tert-butylcarbamoyl)amino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-4-cyclobutyl-2-oxobutanamide
CID 16087210
tert-butyl N-[(3S,13S,16S,17R,19S)-18,18-dimethyl-2,15-dioxo-13-[(prop-2-en-1-ylcarbamoyl)carbonyl]-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-3-yl]carbamate
CID 16755999
(1S,4S,5R)-N-[1-[2-(allylamino)-2-oxo-acetyl]butyl]-3-[(2S)-2-[[(1S)-1-[(1,1-dioxo-1,2,6-thiadiazinan-2-yl)methyl]-2,2-dimethyl-propyl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-4-carboxamide
CID 25190672

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 46885463) is (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C1CCCCC1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HPFSAHVJWOZGPC-KLYMBLKMSA-N. The full InChI is InChI=1S/C30H49N5O5/c1-8-13-20(24(36)26(38)31-16-9-2)32-25(37)23-21-19(30(21,6)7)17-35(23)27(39)22(18-14-11-10-12-15-18)33-28(40)34-29(3,4)5/h9,18-23H,2,8,10-17H2,1,3-7H3,(H,31,38)(H,32,37)(H2,33,34,40)/t19-,20?,21-,22-,23-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 559.75 g/mol, XLogP of 2.67, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 46885463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).