(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

C49H40Cl2N4O7 — CID 66923126

IUPAC(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1CN1Cc2cc3c(cc2CC1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)NC(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C49H40Cl2N4O7/c1-60-44-5-3-2-4-35(44)26-55-27-37-24-45-41(53-48(57)46(62-45)34-15-17-38(18-16-34)61-28-31-10-19-39(50)40(51)20-31)22-36(37)23-43(55)47(56)54-42(49(58)59)21-29-6-11-32(12-7-29)33-13-8-30(25-52)9-14-33/h2-20,22,24,42-43,46H,21,23,26-28H2,1H3,(H,53,57)(H,54,56)(H,58,59)/t42-,43?,46?/m0/s1
InChIKeySWEATSKGVVLTTN-TYCXZJSFSA-N
MW867.79 g/mol
LogP8.93
Rot. Bonds13

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (PubChem CID 66923126) has the molecular formula C49H40Cl2N4O7 and a molecular weight of 867.79 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
PubChem CID66923126
Molecular FormulaC49H40Cl2N4O7
Molecular Weight867.79 g/mol
Exact Mass866.23
IUPAC Name(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid
SMILESCOc1ccccc1CN1Cc2cc3c(cc2CC1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)NC(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
InChIInChI=1S/C49H40Cl2N4O7/c1-60-44-5-3-2-4-35(44)26-55-27-37-24-45-41(53-48(57)46(62-45)34-15-17-38(18-16-34)61-28-31-10-19-39(50)40(51)20-31)22-36(37)23-43(55)47(56)54-42(49(58)59)21-29-6-11-32(12-7-29)33-13-8-30(25-52)9-14-33/h2-20,22,24,42-43,46H,21,23,26-28H2,1H3,(H,53,57)(H,54,56)(H,58,59)/t42-,43?,46?/m0/s1
InChIKeySWEATSKGVVLTTN-TYCXZJSFSA-N
XLogP8.93
TPSA150.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.79
LogP ≤ 58.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid (CID 66923126) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is COc1ccccc1CN1Cc2cc3c(cc2CC1C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)NC(=O)C(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.
What is the InChIKey of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
The InChIKey is SWEATSKGVVLTTN-TYCXZJSFSA-N. The full InChI is InChI=1S/C49H40Cl2N4O7/c1-60-44-5-3-2-4-35(44)26-55-27-37-24-45-41(53-48(57)46(62-45)34-15-17-38(18-16-34)61-28-31-10-19-39(50)40(51)20-31)22-36(37)23-43(55)47(56)54-42(49(58)59)21-29-6-11-32(12-7-29)33-13-8-30(25-52)9-14-33/h2-20,22,24,42-43,46H,21,23,26-28H2,1H3,(H,53,57)(H,54,56)(H,58,59)/t42-,43?,46?/m0/s1.
What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid?
(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid has a molecular weight of 867.79 g/mol, XLogP of 8.93, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(2-methoxyphenyl)methyl]-2-oxo-1,6,8,9-tetrahydropyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]propanoic acid is sourced from PubChem (CID 66923126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).