N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide

C39H58N4O6 — CID 161099947

IUPACN-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide
SMILESC=CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C39H58N4O6/c1-11-12-19-26(33(47)28(44)20-16-21-30(46)42(10)23-25-17-14-13-15-18-25)22-29(45)32-31-27(39(31,8)9)24-43(32)35(48)34(37(2,3)4)40-36(49)41-38(5,6)7/h11,13-15,17-18,26-27,31-32,34H,1,12,16,19-24H2,2-10H3,(H2,40,41,49)/t26?,27-,31-,32+,34+/m0/s1
InChIKeyHWULDQHHNHPOQO-HNECAFDISA-N
MW678.92 g/mol
LogP5.49
Rot. Bonds16

About N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide

N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide (PubChem CID 161099947) has the molecular formula C39H58N4O6 and a molecular weight of 678.92 g/mol. Its IUPAC name is N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide.

Molecular Properties

Compound NameN-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide
PubChem CID161099947
Molecular FormulaC39H58N4O6
Molecular Weight678.92 g/mol
Exact Mass678.44
IUPAC NameN-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide
SMILESC=CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)CCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C39H58N4O6/c1-11-12-19-26(33(47)28(44)20-16-21-30(46)42(10)23-25-17-14-13-15-18-25)22-29(45)32-31-27(39(31,8)9)24-43(32)35(48)34(37(2,3)4)40-36(49)41-38(5,6)7/h11,13-15,17-18,26-27,31-32,34H,1,12,16,19-24H2,2-10H3,(H2,40,41,49)/t26?,27-,31-,32+,34+/m0/s1
InChIKeyHWULDQHHNHPOQO-HNECAFDISA-N
XLogP5.49
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.92
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide with MolForge

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Related Compounds

tert-butyl 7-[2-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 158934836
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-(8-benzylsulfonyl-3-but-3-enyl-4,5-dioxooctanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58263046
1-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(6-methoxy-2-pyridinyl)-3-methyl-1-oxobutan-2-yl]urea
CID 162031500
1-[1-(3,3-dimethyl-2-oxobutyl)cyclohexyl]-3-[(2S)-1-[(1R,2S,5S)-2-(4,5-dioxo-3-propylnon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 161341425
1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]-3-tert-butylurea;1-[(1S)-2-[(1R,2S,5S)-2-(3-but-3-enyl-4,5-dioxodec-9-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]-3-tert-butylurea;tert-butyl N-[(1S)-2-[(1S,2S,5R)-2-(3-but-3-enyl-4,5-dioxonon-8-enoyl)-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate;tert-butyl N-[(1S)-2-[(1S,2S,5R)-6,6-dichloro-2-(4,5-dioxo-3-propylheptanoyl)-3-azabicyclo[3.1.0]hexan-3-yl]-1-(2,3-dihydro-1H-inden-2-yl)-2-oxoethyl]carbamate;2-methylbutan-2-yl 7-[2-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-5,6-dioxoundec-10-enoate
CID 160985347
1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3,3-dimethylbutan-2-yl]urea
CID 159903885
1-[(2S)-1-[(1R,2S,5S)-2-[3-(cyclopropylmethyl)-4,5-dioxodec-9-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[1-(methylsulfonylmethyl)cyclohexyl]urea
CID 159431899
1-[(2S)-1-[(1R,2S,5S)-2-(3-butyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(2S)-1-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylbutan-2-yl]urea
CID 159507754
1-[1-(tert-butylsulfonylmethyl)cyclohexyl]-3-[(2S)-1-[(1R,2S)-2-(3-but-3-ynyl-4,5-dioxonon-8-enoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 161339302
tert-butyl N-[(1S)-2-[(1R,2S,5S)-2-[[(3S)-1-[[3-[benzyl(methyl)amino]-3-oxopropyl]amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58705570
tert-butyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 58705569
methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 88949904

Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide?
The IUPAC name of N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide (CID 161099947) is N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide.
What is the SMILES notation for N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide?
The canonical SMILES for N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide is C=CCCC(CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C)C(=O)C(=O)CCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide?
The InChIKey is HWULDQHHNHPOQO-HNECAFDISA-N. The full InChI is InChI=1S/C39H58N4O6/c1-11-12-19-26(33(47)28(44)20-16-21-30(46)42(10)23-25-17-14-13-15-18-25)22-29(45)32-31-27(39(31,8)9)24-43(32)35(48)34(37(2,3)4)40-36(49)41-38(5,6)7/h11,13-15,17-18,26-27,31-32,34H,1,12,16,19-24H2,2-10H3,(H2,40,41,49)/t26?,27-,31-,32+,34+/m0/s1.
What are the key properties of N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide?
N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide has a molecular weight of 678.92 g/mol, XLogP of 5.49, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-[2-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-N-methyl-5,6-dioxoundec-10-enamide is sourced from PubChem (CID 161099947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).