methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate

C55H80N4O10 — CID 162146550

IUPACmethyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate
SMILESC=CCCCC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)OC.C=CCCCC[C@H](NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)CCCCC=C)C2(C)C)C(=O)OC
InChIInChI=1S/C36H53N3O6.C19H27NO4/c1-8-10-12-17-21-27(33(42)44-7)37-31(40)29-28-26(36(28,5)6)23-39(29)32(41)30(35(3,4)22-18-13-11-9-2)38-34(43)45-24-25-19-15-14-16-20-25;1-5-6-10-13-19(2,3)16(17(21)23-4)20-18(22)24-14-15-11-8-7-9-12-15/h8-9,14-16,19-20,26-30H,1-2,10-13,17-18,21-24H2,3-7H3,(H,37,40)(H,38,43);5,7-9,11-12,16H,1,6,10,13-14H2,2-4H3,(H,20,22)/t26?,27-,28-,29-,30+;/m0./s1
InChIKeyZKQBRJAYEKUQHN-UIZPTWPUSA-N
MW957.26 g/mol
LogP9.78
Rot. Bonds27

About methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate

methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate (PubChem CID 162146550) has the molecular formula C55H80N4O10 and a molecular weight of 957.26 g/mol. Its IUPAC name is methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate
PubChem CID162146550
Molecular FormulaC55H80N4O10
Molecular Weight957.26 g/mol
Exact Mass956.59
IUPAC Namemethyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate
SMILESC=CCCCC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)OC.C=CCCCC[C@H](NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)CCCCC=C)C2(C)C)C(=O)OC
InChIInChI=1S/C36H53N3O6.C19H27NO4/c1-8-10-12-17-21-27(33(42)44-7)37-31(40)29-28-26(36(28,5)6)23-39(29)32(41)30(35(3,4)22-18-13-11-9-2)38-34(43)45-24-25-19-15-14-16-20-25;1-5-6-10-13-19(2,3)16(17(21)23-4)20-18(22)24-14-15-11-8-7-9-12-15/h8-9,14-16,19-20,26-30H,1-2,10-13,17-18,21-24H2,3-7H3,(H,37,40)(H,38,43);5,7-9,11-12,16H,1,6,10,13-14H2,2-4H3,(H,20,22)/t26?,27-,28-,29-,30+;/m0./s1
InChIKeyZKQBRJAYEKUQHN-UIZPTWPUSA-N
XLogP9.78
TPSA178.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.26
LogP ≤ 59.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-(prop-2-enylamino)pentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoate
CID 89244248
benzyl (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-carboxylate
CID 168917370
methyl 6,6-dimethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76581487
methyl (1R,2S,5S)-6,6-dimethyl-3-[(2S)-2-methyloct-7-enoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 58311058
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
methyl (2R)-2-[2-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[[phenylmethoxycarbonyl(prop-2-enyl)amino]methyl]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]oct-7-enoate
CID 58311394
tert-butyl N-[1-[2-[[1,2-dioxo-1-[(3-oxo-4-phenylbutyl)amino]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 21017346
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
benzyl (2S)-2-cyclobutyl-2-[[(2S)-1-[(1R,2S,5S)-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]carbamoylamino]acetate
CID 58845597
benzyl (2S)-2-[[(2S)-1-[(1R,2S,5S)-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]carbamoylamino]-4,4-dimethylpentanoate
CID 58845804
(1R,2S,5S)-6,6-dimethyl-3-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 168917158
2-methylpropyl N-[(2S)-1-[(1R,2S,5S)-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-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 11998408

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate?
The IUPAC name of methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate (CID 162146550) is methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate.
What is the SMILES notation for methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate?
The canonical SMILES for methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate is C=CCCCC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)OC.C=CCCCC[C@H](NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)CCCCC=C)C2(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate?
The InChIKey is ZKQBRJAYEKUQHN-UIZPTWPUSA-N. The full InChI is InChI=1S/C36H53N3O6.C19H27NO4/c1-8-10-12-17-21-27(33(42)44-7)37-31(40)29-28-26(36(28,5)6)23-39(29)32(41)30(35(3,4)22-18-13-11-9-2)38-34(43)45-24-25-19-15-14-16-20-25;1-5-6-10-13-19(2,3)16(17(21)23-4)20-18(22)24-14-15-11-8-7-9-12-15/h8-9,14-16,19-20,26-30H,1-2,10-13,17-18,21-24H2,3-7H3,(H,37,40)(H,38,43);5,7-9,11-12,16H,1,6,10,13-14H2,2-4H3,(H,20,22)/t26?,27-,28-,29-,30+;/m0./s1.
What are the key properties of methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate?
methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate has a molecular weight of 957.26 g/mol, XLogP of 9.78, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1R,2S)-3-[(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]oct-7-enoate;methyl 3,3-dimethyl-2-(phenylmethoxycarbonylamino)oct-7-enoate is sourced from PubChem (CID 162146550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).