methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate

C43H47N3O6 — CID 100914407

IUPACmethyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1CC[C@]2(C1=O)[C@H](c1ccccc1)CCN2C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H47N3O6/c1-51-40(48)38(24-14-15-27-44-42(50)52-31-32-16-6-2-7-17-32)45-29-26-43(41(45)49)37(35-22-12-5-13-23-35)25-28-46(43)39(47)30-36(33-18-8-3-9-19-33)34-20-10-4-11-21-34/h2-13,16-23,36-38H,14-15,24-31H2,1H3,(H,44,50)/t37-,38-,43+/m0/s1
InChIKeyDAKYFSSYRQVFOE-NQNLGNCYSA-N
MW701.86 g/mol
LogP6.83
Rot. Bonds14

About methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate

methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 100914407) has the molecular formula C43H47N3O6 and a molecular weight of 701.86 g/mol. Its IUPAC name is methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID100914407
Molecular FormulaC43H47N3O6
Molecular Weight701.86 g/mol
Exact Mass701.35
IUPAC Namemethyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1CC[C@]2(C1=O)[C@H](c1ccccc1)CCN2C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C43H47N3O6/c1-51-40(48)38(24-14-15-27-44-42(50)52-31-32-16-6-2-7-17-32)45-29-26-43(41(45)49)37(35-22-12-5-13-23-35)25-28-46(43)39(47)30-36(33-18-8-3-9-19-33)34-20-10-4-11-21-34/h2-13,16-23,36-38H,14-15,24-31H2,1H3,(H,44,50)/t37-,38-,43+/m0/s1
InChIKeyDAKYFSSYRQVFOE-NQNLGNCYSA-N
XLogP6.83
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.86
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 15351808
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate
CID 59616395
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[3-(1-aminocyclopropyl)propyl]carbamate
CID 168763212
(2S)-2,3-dimethyl-1-[2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 67004722
methyl (2S)-2-(benzylideneamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 67997651
benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate
CID 16738167
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate (CID 100914407) is methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1CC[C@]2(C1=O)[C@H](c1ccccc1)CCN2C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is DAKYFSSYRQVFOE-NQNLGNCYSA-N. The full InChI is InChI=1S/C43H47N3O6/c1-51-40(48)38(24-14-15-27-44-42(50)52-31-32-16-6-2-7-17-32)45-29-26-43(41(45)49)37(35-22-12-5-13-23-35)25-28-46(43)39(47)30-36(33-18-8-3-9-19-33)34-20-10-4-11-21-34/h2-13,16-23,36-38H,14-15,24-31H2,1H3,(H,44,50)/t37-,38-,43+/m0/s1.
What are the key properties of methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate?
methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 701.86 g/mol, XLogP of 6.83, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 100914407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).