methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate

C30H44N2O6 — CID 53496356

IUPACmethyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate
SMILESCOC(=O)C(C)C1=CC[C@]2(C)[C@@H](NC(=O)OCc3ccccc3)CC[C@]2(C)[C@@H](N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H44N2O6/c1-20(25(33)36-8)22-14-16-29(5)23(31-26(34)37-19-21-12-10-9-11-13-21)15-17-30(29,6)24(18-22)32(7)27(35)38-28(2,3)4/h9-14,20,23-24H,15-19H2,1-8H3,(H,31,34)/t20?,23-,24-,29+,30+/m0/s1
InChIKeyZMYLNGIQCMKXSV-XZKOOOMPSA-N
MW528.69 g/mol
LogP5.85
Rot. Bonds6

About methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate

methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate (PubChem CID 53496356) has the molecular formula C30H44N2O6 and a molecular weight of 528.69 g/mol. Its IUPAC name is methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate
PubChem CID53496356
Molecular FormulaC30H44N2O6
Molecular Weight528.69 g/mol
Exact Mass528.32
IUPAC Namemethyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate
SMILESCOC(=O)C(C)C1=CC[C@]2(C)[C@@H](NC(=O)OCc3ccccc3)CC[C@]2(C)[C@@H](N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H44N2O6/c1-20(25(33)36-8)22-14-16-29(5)23(31-26(34)37-19-21-12-10-9-11-13-21)15-17-30(29,6)24(18-22)32(7)27(35)38-28(2,3)4/h9-14,20,23-24H,15-19H2,1-8H3,(H,31,34)/t20?,23-,24-,29+,30+/m0/s1
InChIKeyZMYLNGIQCMKXSV-XZKOOOMPSA-N
XLogP5.85
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate with MolForge

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Related Compounds

tert-butyl N-[(2S,5R)-5-methoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]-N-methylcarbamate
CID 91379504
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
cis-benzyl (1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[[(1S,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 139176912
trans-tert-butyl (1S,3R)-3-[[(1R,3S)-3-[[(1S,3R)-3-[[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
CID 71747950
benzyl N-methyl-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 91361033
methyl (2S)-2-[[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 11091426
benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate
CID 158931649
(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 118663296
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
methyl (2S)-3-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 57007906
methyl (2S)-3-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 66652292
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate?
The IUPAC name of methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate (CID 53496356) is methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate.
What is the SMILES notation for methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate?
The canonical SMILES for methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate is COC(=O)C(C)C1=CC[C@]2(C)[C@@H](NC(=O)OCc3ccccc3)CC[C@]2(C)[C@@H](N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate?
The InChIKey is ZMYLNGIQCMKXSV-XZKOOOMPSA-N. The full InChI is InChI=1S/C30H44N2O6/c1-20(25(33)36-8)22-14-16-29(5)23(31-26(34)37-19-21-12-10-9-11-13-21)15-17-30(29,6)24(18-22)32(7)27(35)38-28(2,3)4/h9-14,20,23-24H,15-19H2,1-8H3,(H,31,34)/t20?,23-,24-,29+,30+/m0/s1.
What are the key properties of methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate?
methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate has a molecular weight of 528.69 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3aS,4S,8aS)-3a,8a-dimethyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(phenylmethoxycarbonylamino)-1,2,3,4,5,8-hexahydroazulen-6-yl]propanoate is sourced from PubChem (CID 53496356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).