methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate

C29H46N4O8 — CID 58605479

IUPACmethyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate
SMILESC=CCCC(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)C(=O)C(=O)NCC(=O)OC
InChIInChI=1S/C29H46N4O8/c1-11-12-13-17(21(35)24(37)30-14-18(34)40-10)31-23(36)20-19-16(29(19,8)9)15-33(20)25(38)22(27(2,3)4)32-26(39)41-28(5,6)7/h11,16-17,19-20,22H,1,12-15H2,2-10H3,(H,30,37)(H,31,36)(H,32,39)/t16-,17?,19-,20-,22-/m0/s1
InChIKeyKPNSXFAAIWFRDP-QZYWRNGOSA-N
MW578.71 g/mol
LogP1.72
Rot. Bonds11

About methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate

methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate (PubChem CID 58605479) has the molecular formula C29H46N4O8 and a molecular weight of 578.71 g/mol. Its IUPAC name is methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate
PubChem CID58605479
Molecular FormulaC29H46N4O8
Molecular Weight578.71 g/mol
Exact Mass578.33
IUPAC Namemethyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate
SMILESC=CCCC(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)C(=O)C(=O)NCC(=O)OC
InChIInChI=1S/C29H46N4O8/c1-11-12-13-17(21(35)24(37)30-14-18(34)40-10)31-23(36)20-19-16(29(19,8)9)15-33(20)25(38)22(27(2,3)4)32-26(39)41-28(5,6)7/h11,16-17,19-20,22H,1,12-15H2,2-10H3,(H,30,37)(H,31,36)(H,32,39)/t16-,17?,19-,20-,22-/m0/s1
InChIKeyKPNSXFAAIWFRDP-QZYWRNGOSA-N
XLogP1.72
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.71
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

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-[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 3-[[3-[[3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
CID 21017349
tert-butyl 3-[[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-oxohept-6-enoyl]amino]propanoate
CID 59115488
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[(3S)-1-(but-3-enylamino)-1,2-dioxohexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58705455
tert-butyl N-[(2S)-1-[2-[[1-(3-ethoxypropylamino)-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 58605049
tert-butyl N-[1-[2-[[1-(3-ethoxypropylamino)-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 21017706
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
ethyl 3-[[(2S)-3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoate
CID 58705564
tert-butyl N-[1-[2-[[1-(but-3-enylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 21017411
tert-butyl N-[1-[(1R,2S,5S)-2-[[1-(but-3-enylamino)-1,2-dioxoheptan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115443
tert-butyl N-[(2S)-1-[(1R,2S,5S)-6,6-dimethyl-2-[[1-[(3-methyl-3-phenylbutyl)amino]-1,2-dioxohept-6-en-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59115404

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate (CID 58605479) is methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate is C=CCCC(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)C(=O)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate?
The InChIKey is KPNSXFAAIWFRDP-QZYWRNGOSA-N. The full InChI is InChI=1S/C29H46N4O8/c1-11-12-13-17(21(35)24(37)30-14-18(34)40-10)31-23(36)20-19-16(29(19,8)9)15-33(20)25(38)22(27(2,3)4)32-26(39)41-28(5,6)7/h11,16-17,19-20,22H,1,12-15H2,2-10H3,(H,30,37)(H,31,36)(H,32,39)/t16-,17?,19-,20-,22-/m0/s1.
What are the key properties of methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate?
methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate has a molecular weight of 578.71 g/mol, XLogP of 1.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[(1R,2S,5S)-3-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]acetate is sourced from PubChem (CID 58605479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).