(2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

C49H40Cl2N4O6 — CID 66719696

IUPAC(2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCN1CC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)Oc2cc3c(cc21)CC(C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)N(C(=O)c1ccccc1)C3
InChIInChI=1S/C49H40Cl2N4O6/c1-54-28-46(35-16-18-39(19-17-35)60-29-32-11-20-40(50)41(51)21-32)61-45-25-38-27-55(48(57)36-5-3-2-4-6-36)44(24-37(38)23-43(45)54)47(56)53-42(49(58)59)22-30-7-12-33(13-8-30)34-14-9-31(26-52)10-15-34/h2-21,23,25,42,44,46H,22,24,27-29H2,1H3,(H,53,56)(H,58,59)/t42-,44?,46?/m0/s1
InChIKeyDNTUMIFJYMBTAD-YNDRUXKQSA-N
MW851.79 g/mol
LogP9.06
Rot. Bonds11

About (2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid

(2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 66719696) has the molecular formula C49H40Cl2N4O6 and a molecular weight of 851.79 g/mol. Its IUPAC name is (2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
PubChem CID66719696
Molecular FormulaC49H40Cl2N4O6
Molecular Weight851.79 g/mol
Exact Mass850.23
IUPAC Name(2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESCN1CC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)Oc2cc3c(cc21)CC(C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)N(C(=O)c1ccccc1)C3
InChIInChI=1S/C49H40Cl2N4O6/c1-54-28-46(35-16-18-39(19-17-35)60-29-32-11-20-40(50)41(51)21-32)61-45-25-38-27-55(48(57)36-5-3-2-4-6-36)44(24-37(38)23-43(45)54)47(56)53-42(49(58)59)22-30-7-12-33(13-8-30)34-14-9-31(26-52)10-15-34/h2-21,23,25,42,44,46H,22,24,27-29H2,1H3,(H,53,56)(H,58,59)/t42-,44?,46?/m0/s1
InChIKeyDNTUMIFJYMBTAD-YNDRUXKQSA-N
XLogP9.06
TPSA132.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.79
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 66719696) is (2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is CN1CC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)Oc2cc3c(cc21)CC(C(=O)N[C@@H](Cc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O)N(C(=O)c1ccccc1)C3.
What is the InChIKey of (2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The InChIKey is DNTUMIFJYMBTAD-YNDRUXKQSA-N. The full InChI is InChI=1S/C49H40Cl2N4O6/c1-54-28-46(35-16-18-39(19-17-35)60-29-32-11-20-40(50)41(51)21-32)61-45-25-38-27-55(48(57)36-5-3-2-4-6-36)44(24-37(38)23-43(45)54)47(56)53-42(49(58)59)22-30-7-12-33(13-8-30)34-14-9-31(26-52)10-15-34/h2-21,23,25,42,44,46H,22,24,27-29H2,1H3,(H,53,56)(H,58,59)/t42-,44?,46?/m0/s1.
What are the key properties of (2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
(2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 851.79 g/mol, XLogP of 9.06, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-benzoyl-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-1-methyl-3,6,8,9-tetrahydro-2H-pyrido[4,3-g][1,4]benzoxazine-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 66719696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).