tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate

C29H46N4O6 — CID 58908502

IUPACtert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
SMILESC=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C29H46N4O6/c1-6-11-21(24(34)26(36)30-16-7-2)31-25(35)23-19-14-15-20(17-19)33(23)27(37)22(18-12-9-8-10-13-18)32-28(38)39-29(3,4)5/h7,18-23H,2,6,8-17H2,1,3-5H3,(H,30,36)(H,31,35)(H,32,38)/t19?,20?,21-,22+,23+/m1/s1
InChIKeyVBXWSXHEVHTRGZ-AXGWCIPWSA-N
MW546.71 g/mol
LogP3.00
Rot. Bonds11

About tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate (PubChem CID 58908502) has the molecular formula C29H46N4O6 and a molecular weight of 546.71 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
PubChem CID58908502
Molecular FormulaC29H46N4O6
Molecular Weight546.71 g/mol
Exact Mass546.34
IUPAC Nametert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
SMILESC=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C29H46N4O6/c1-6-11-21(24(34)26(36)30-16-7-2)31-25(35)23-19-14-15-20(17-19)33(23)27(37)22(18-12-9-8-10-13-18)32-28(38)39-29(3,4)5/h7,18-23H,2,6,8-17H2,1,3-5H3,(H,30,36)(H,31,35)(H,32,38)/t19?,20?,21-,22+,23+/m1/s1
InChIKeyVBXWSXHEVHTRGZ-AXGWCIPWSA-N
XLogP3.00
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S)-1-cyclohexyl-2-[3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 58604929
2-[[3-[[2-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 21016262
tert-butyl (3R)-3-[[2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonyl]amino]-2-oxohexanoate
CID 58605986
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 163767067
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate;dichloromethane
CID 159750283
tert-butyl N-[1-cyclopentyl-2-[2-[[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21017252
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,2S)-6,6-dimethyl-2-[[5-methyl-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58605562
tert-butyl [1-cyclohexyl-2-[7-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl] carbonate
CID 21016654
tert-butyl N-[(1S)-1-cyclohexyl-2-[(2S,3R,5S)-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-methyl-3-(naphthalen-1-ylmethoxy)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 59115751
tert-butyl N-[(1S)-1-cyclohexyl-2-[2-[[1,1-difluoro-4,5-dioxo-5-(prop-2-enylamino)-1-sulfanylpentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 58705392
tert-butyl N-[(1S)-1-cyclohexyl-2-[(1R,4S)-3-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate
CID 170010229
tert-butyl 2-[[(1S)-1-cyclohexyl-2-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]acetate
CID 143354528

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate (CID 58908502) is tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate is C=CCNC(=O)C(=O)[C@@H](CCC)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?
The InChIKey is VBXWSXHEVHTRGZ-AXGWCIPWSA-N. The full InChI is InChI=1S/C29H46N4O6/c1-6-11-21(24(34)26(36)30-16-7-2)31-25(35)23-19-14-15-20(17-19)33(23)27(37)22(18-12-9-8-10-13-18)32-28(38)39-29(3,4)5/h7,18-23H,2,6,8-17H2,1,3-5H3,(H,30,36)(H,31,35)(H,32,38)/t19?,20?,21-,22+,23+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate has a molecular weight of 546.71 g/mol, XLogP of 3.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-[[(3R)-1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58908502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).