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

C26H42N4O8 — CID 21016262

IUPAC2-[[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
SMILESCCCC(NC(=O)C1C2CCC(C2)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C26H42N4O8/c1-8-9-16(19(33)22(35)27-13-17(31)32)28-21(34)18-14-10-11-15(12-14)30(18)23(36)20(25(2,3)4)29-24(37)38-26(5,6)7/h14-16,18,20H,8-13H2,1-7H3,(H,27,35)(H,28,34)(H,29,37)(H,31,32)
InChIKeyIGVQGPTVZUVJPW-UHFFFAOYSA-N
MW538.64 g/mol
LogP1.36
Rot. Bonds10

About 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

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 (PubChem CID 21016262) has the molecular formula C26H42N4O8 and a molecular weight of 538.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID21016262
Molecular FormulaC26H42N4O8
Molecular Weight538.64 g/mol
Exact Mass538.30
IUPAC Name2-[[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
SMILESCCCC(NC(=O)C1C2CCC(C2)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)O
InChIInChI=1S/C26H42N4O8/c1-8-9-16(19(33)22(35)27-13-17(31)32)28-21(34)18-14-10-11-15(12-14)30(18)23(36)20(25(2,3)4)29-24(37)38-26(5,6)7/h14-16,18,20H,8-13H2,1-7H3,(H,27,35)(H,28,34)(H,29,37)(H,31,32)
InChIKeyIGVQGPTVZUVJPW-UHFFFAOYSA-N
XLogP1.36
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[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
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
tert-butyl N-[1-[(7S)-7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705790
tert-butyl N-[(2R)-1-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58263065
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-(propylamino)ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58908699
tert-butyl N-[(2S)-1-[(2S)-2-[[(3S)-1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605968
tert-butyl N-[1-[2-[[1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017544
2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 15957514
2-[[3-[[(3S,4aS,8aS)-2-[(2S)-2-cyclohexyl-2-(2-methylbutan-2-yloxycarbonylamino)acetyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
CID 163446342
(1R,3S)-2-[(2S)-2-[[2-[(3-acetyl-4,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-2-cyclohexylacetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 173381831
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(NC(=O)C1C2CCC(C2)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)O.
What is the InChIKey of 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?
The InChIKey is IGVQGPTVZUVJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4O8/c1-8-9-16(19(33)22(35)27-13-17(31)32)28-21(34)18-14-10-11-15(12-14)30(18)23(36)20(25(2,3)4)29-24(37)38-26(5,6)7/h14-16,18,20H,8-13H2,1-7H3,(H,27,35)(H,28,34)(H,29,37)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 538.64 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21016262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).