methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate

C45H42N4O6 — CID 163574256

IUPACmethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
SMILESCC[C@H](c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)OC)N(C)C(=O)[C@H](c1ccc(O)cc1)O3
InChIInChI=1S/C45H42N4O6/c1-4-38(32-8-6-5-7-9-32)49-27-35-25-41-39(48(2)44(52)42(55-41)33-18-20-36(50)21-19-33)23-34(35)24-40(49)43(51)47-37(45(53)54-3)22-28-10-14-30(15-11-28)31-16-12-29(26-46)13-17-31/h5-21,23,25,37-38,40,42,50H,4,22,24,27H2,1-3H3,(H,47,51)/t37-,38+,40?,42-/m0/s1
InChIKeyGCBCSGFKXLPAEP-UZBVROCPSA-N
MW734.85 g/mol
LogP6.81
Rot. Bonds10

About methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate

methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate (PubChem CID 163574256) has the molecular formula C45H42N4O6 and a molecular weight of 734.85 g/mol. Its IUPAC name is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
PubChem CID163574256
Molecular FormulaC45H42N4O6
Molecular Weight734.85 g/mol
Exact Mass734.31
IUPAC Namemethyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate
SMILESCC[C@H](c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)OC)N(C)C(=O)[C@H](c1ccc(O)cc1)O3
InChIInChI=1S/C45H42N4O6/c1-4-38(32-8-6-5-7-9-32)49-27-35-25-41-39(48(2)44(52)42(55-41)33-18-20-36(50)21-19-33)23-34(35)24-40(49)43(51)47-37(45(53)54-3)22-28-10-14-30(15-11-28)31-16-12-29(26-46)13-17-31/h5-21,23,25,37-38,40,42,50H,4,22,24,27H2,1-3H3,(H,47,51)/t37-,38+,40?,42-/m0/s1
InChIKeyGCBCSGFKXLPAEP-UZBVROCPSA-N
XLogP6.81
TPSA132.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.85
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate (CID 163574256) is methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate is CC[C@H](c1ccccc1)N1Cc2cc3c(cc2CC1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)OC)N(C)C(=O)[C@H](c1ccc(O)cc1)O3.
What is the InChIKey of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
The InChIKey is GCBCSGFKXLPAEP-UZBVROCPSA-N. The full InChI is InChI=1S/C45H42N4O6/c1-4-38(32-8-6-5-7-9-32)49-27-35-25-41-39(48(2)44(52)42(55-41)33-18-20-36(50)21-19-33)23-34(35)24-40(49)43(51)47-37(45(53)54-3)22-28-10-14-30(15-11-28)31-16-12-29(26-46)13-17-31/h5-21,23,25,37-38,40,42,50H,4,22,24,27H2,1-3H3,(H,47,51)/t37-,38+,40?,42-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate?
methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate has a molecular weight of 734.85 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(3S)-3-(4-hydroxyphenyl)-1-methyl-2-oxo-7-[(1R)-1-phenylpropyl]-8,9-dihydro-6H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoate is sourced from PubChem (CID 163574256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).