tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C28H46N4O6 — CID 70333047

IUPACtert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCNC(=O)C(O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C1CC1
InChIInChI=1S/C28H46N4O6/c1-10-13-29-23(35)20(33)18(15-11-12-15)30-22(34)19-17-16(28(17,8)9)14-32(19)24(36)21(26(2,3)4)31-25(37)38-27(5,6)7/h10,15-21,33H,1,11-14H2,2-9H3,(H,29,35)(H,30,34)(H,31,37)/t16-,17-,18?,19-,20?,21+/m0/s1
InChIKeyMGKGPTYXDMZWOG-JNCQHCEUSA-N
MW534.70 g/mol
LogP1.97
Rot. Bonds9

About tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70333047) has the molecular formula C28H46N4O6 and a molecular weight of 534.70 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID70333047
Molecular FormulaC28H46N4O6
Molecular Weight534.70 g/mol
Exact Mass534.34
IUPAC Nametert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CCNC(=O)C(O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C1CC1
InChIInChI=1S/C28H46N4O6/c1-10-13-29-23(35)20(33)18(15-11-12-15)30-22(34)19-17-16(28(17,8)9)14-32(19)24(36)21(26(2,3)4)31-25(37)38-27(5,6)7/h10,15-21,33H,1,11-14H2,2-9H3,(H,29,35)(H,30,34)(H,31,37)/t16-,17-,18?,19-,20?,21+/m0/s1
InChIKeyMGKGPTYXDMZWOG-JNCQHCEUSA-N
XLogP1.97
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.70
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017327
tert-butyl N-[(2S)-1-[(1R,2S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605631
tert-butyl N-[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017511
tert-butyl N-[1-[2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705755
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705673
tert-butyl N-[(2S)-1-[(1R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58818635
4-cyclopropyl-3-[[(2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
CID 58807835
4-cyclopropyl-3-[[(1R,2S,5S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoic acid
CID 58908992
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705929
tert-butyl N-[(2S)-2-[[(2S)-1-[(1R,2S,5S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutyl]carbamate
CID 58821483
methyl 4-cyclopropyl-3-[[(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxobutanoate
CID 58908841
(1R,2S,5S)-N-[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 89050331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70333047) is tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CCNC(=O)C(O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C2(C)C)C1CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MGKGPTYXDMZWOG-JNCQHCEUSA-N. The full InChI is InChI=1S/C28H46N4O6/c1-10-13-29-23(35)20(33)18(15-11-12-15)30-22(34)19-17-16(28(17,8)9)14-32(19)24(36)21(26(2,3)4)31-25(37)38-27(5,6)7/h10,15-21,33H,1,11-14H2,2-9H3,(H,29,35)(H,30,34)(H,31,37)/t16-,17-,18?,19-,20?,21+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 534.70 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclopropyl-2-hydroxy-3-oxo-3-(prop-2-enylamino)propyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70333047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).