4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide

C24H39N5O3 — CID 143105139

IUPAC4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide
SMILESC=C(C(N)=O)C(CC1CC1)NC(=C)C1[C@H]2C[C@H]2CN1C(=O)CC(NC(=O)NC)C(C)(C)C
InChIInChI=1S/C24H39N5O3/c1-13(22(25)31)18(9-15-7-8-15)27-14(2)21-17-10-16(17)12-29(21)20(30)11-19(24(3,4)5)28-23(32)26-6/h15-19,21,27H,1-2,7-12H2,3-6H3,(H2,25,31)(H2,26,28,32)/t16-,17-,18?,19?,21?/m0/s1
InChIKeyTVNQHCGJCYDUJE-YQTQZHKRSA-N
MW445.61 g/mol
LogP1.88
Rot. Bonds10

About 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide

4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide (PubChem CID 143105139) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide.

Molecular Properties

Compound Name4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide
PubChem CID143105139
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Name4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide
SMILESC=C(C(N)=O)C(CC1CC1)NC(=C)C1[C@H]2C[C@H]2CN1C(=O)CC(NC(=O)NC)C(C)(C)C
InChIInChI=1S/C24H39N5O3/c1-13(22(25)31)18(9-15-7-8-15)27-14(2)21-17-10-16(17)12-29(21)20(30)11-19(24(3,4)5)28-23(32)26-6/h15-19,21,27H,1-2,7-12H2,3-6H3,(H2,25,31)(H2,26,28,32)/t16-,17-,18?,19?,21?/m0/s1
InChIKeyTVNQHCGJCYDUJE-YQTQZHKRSA-N
XLogP1.88
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide with MolForge

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Related Compounds

2-[[1-[(1S,5R)-2-[(3-carbamoyl-1-cyclobutylbut-3-en-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]ethyl 2,2-dimethylpropanoate;2,2-dimethylpropane
CID 143353674
[2-[[1-[(1S,5R)-2-[1-[(4-amino-1-cyclobutyl-3-oxopent-4-en-2-yl)amino]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] N-phenylcarbamate
CID 143360727
3-[1-[(1S,5R)-3-[2-[3,4-bis(ethenyl)cyclopent-3-en-1-yl]-2-[[1-[1-(ethylamino)ethenoxy]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-6-methyl-2-oxononanamide
CID 143360658
[(2S)-2-[[1-[(1S,5R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-2-cyclobutylethyl] propanoate
CID 70334918
3-[1-[[(4R)-8-[(cyclopropylmethylamino)methyl]-2-methylnon-8-en-4-yl]amino]ethenylamino]-1-[(1S,5R)-2-ethenyl-3-azabicyclo[3.1.0]hexan-3-yl]-4,4-dimethylpentan-1-one;2,3-dimethylhex-1-ene;ethane;ethene;N-methylmethanamine
CID 143361846
(3S,3aS,6aR)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 70331785
4-[[1-[(1R,5S)-2-[1-[(1-cyclobutyl-3-methylidene-4-oxopentan-2-yl)amino]ethenyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-ethyl-1-oxoheptan-2-yl]carbamoylamino]-5,5-dimethyl-N-propan-2-ylhexanamide;methanamine
CID 143315115
(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58766730
N-[5-[(1-cyclobutyl-3,4-dioxobutan-2-yl)amino]-4-methylhex-5-enyl]-N,4,4-trimethyl-3-(methylcarbamoylamino)pentanamide
CID 143359670
(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-methoxy-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58818418
(1S,5R)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[3,3-dimethyl-2-[[1-(phenylmethoxymethyl)cyclohexyl]carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 143360363
cyclopropylmethyl 4-[1-[[1-[(1S,5R)-2-[1-[(1-cyclobutyl-3-formylbut-3-en-2-yl)amino]ethenyl]-3-azabicyclo[3.2.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]ethenylamino]butanoate
CID 143351295

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide?
The IUPAC name of 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide (CID 143105139) is 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide.
What is the SMILES notation for 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide?
The canonical SMILES for 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide is C=C(C(N)=O)C(CC1CC1)NC(=C)C1[C@H]2C[C@H]2CN1C(=O)CC(NC(=O)NC)C(C)(C)C.
What is the InChIKey of 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide?
The InChIKey is TVNQHCGJCYDUJE-YQTQZHKRSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-13(22(25)31)18(9-15-7-8-15)27-14(2)21-17-10-16(17)12-29(21)20(30)11-19(24(3,4)5)28-23(32)26-6/h15-19,21,27H,1-2,7-12H2,3-6H3,(H2,25,31)(H2,26,28,32)/t16-,17-,18?,19?,21?/m0/s1.
What are the key properties of 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide?
4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide has a molecular weight of 445.61 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-3-[1-[(1S,5R)-3-[4,4-dimethyl-3-(methylcarbamoylamino)pentanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]ethenylamino]-2-methylidenebutanamide is sourced from PubChem (CID 143105139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).