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

C27H44N4O6 — CID 15956009

IUPACtert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H44N4O6/c1-9-11-18(20(32)23(34)28-14-10-2)29-22(33)19-16-12-13-17(15-16)31(19)24(35)21(26(3,4)5)30-25(36)37-27(6,7)8/h10,16-19,21H,2,9,11-15H2,1,3-8H3,(H,28,34)(H,29,33)(H,30,36)/t16?,17?,18?,19-,21+/m0/s1
InChIKeyXGSMFFHGIXCNMG-VIMZLGPTSA-N
MW520.67 g/mol
LogP2.46
Rot. Bonds10

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

tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 15956009) has the molecular formula C27H44N4O6 and a molecular weight of 520.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID15956009
Molecular FormulaC27H44N4O6
Molecular Weight520.67 g/mol
Exact Mass520.33
IUPAC Nametert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C27H44N4O6/c1-9-11-18(20(32)23(34)28-14-10-2)29-22(33)19-16-12-13-17(15-16)31(19)24(35)21(26(3,4)5)30-25(36)37-27(6,7)8/h10,16-19,21H,2,9,11-15H2,1,3-8H3,(H,28,34)(H,29,33)(H,30,36)/t16?,17?,18?,19-,21+/m0/s1
InChIKeyXGSMFFHGIXCNMG-VIMZLGPTSA-N
XLogP2.46
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.67
LogP ≤ 52.46
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-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 15956009) is tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XGSMFFHGIXCNMG-VIMZLGPTSA-N. The full InChI is InChI=1S/C27H44N4O6/c1-9-11-18(20(32)23(34)28-14-10-2)29-22(33)19-16-12-13-17(15-16)31(19)24(35)21(26(3,4)5)30-25(36)37-27(6,7)8/h10,16-19,21H,2,9,11-15H2,1,3-8H3,(H,28,34)(H,29,33)(H,30,36)/t16?,17?,18?,19-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 520.67 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3S)-3-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 15956009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).