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

C49H38Cl2N4O6 — CID 58327106

IUPAC(2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3ccccc3C#N)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1
InChIInChI=1S/C49H38Cl2N4O6/c50-41-18-9-32(19-42(41)51)28-59-40-16-14-35(15-17-40)47-29-60-45-22-38-21-44(55(27-39(38)23-46(45)61-47)26-37-4-2-1-3-36(37)25-53)48(56)54-43(49(57)58)20-30-5-10-33(11-6-30)34-12-7-31(24-52)8-13-34/h1-19,22-23,43-44,47H,20-21,26-29H2,(H,54,56)(H,57,58)/t43-,44-,47?/m0/s1
InChIKeyDMWQFXVWOFZMDC-HXCLOYEWSA-N
MW849.77 g/mol
LogP9.23
Rot. Bonds12

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

(2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (PubChem CID 58327106) has the molecular formula C49H38Cl2N4O6 and a molecular weight of 849.77 g/mol. Its IUPAC name is (2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
PubChem CID58327106
Molecular FormulaC49H38Cl2N4O6
Molecular Weight849.77 g/mol
Exact Mass848.22
IUPAC Name(2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid
SMILESN#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3ccccc3C#N)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1
InChIInChI=1S/C49H38Cl2N4O6/c50-41-18-9-32(19-42(41)51)28-59-40-16-14-35(15-17-40)47-29-60-45-22-38-21-44(55(27-39(38)23-46(45)61-47)26-37-4-2-1-3-36(37)25-53)48(56)54-43(49(57)58)20-30-5-10-33(11-6-30)34-12-7-31(24-52)8-13-34/h1-19,22-23,43-44,47H,20-21,26-29H2,(H,54,56)(H,57,58)/t43-,44-,47?/m0/s1
InChIKeyDMWQFXVWOFZMDC-HXCLOYEWSA-N
XLogP9.23
TPSA144.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.77
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-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-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid (CID 58327106) is (2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3Cc3ccccc3C#N)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
The InChIKey is DMWQFXVWOFZMDC-HXCLOYEWSA-N. The full InChI is InChI=1S/C49H38Cl2N4O6/c50-41-18-9-32(19-42(41)51)28-59-40-16-14-35(15-17-40)47-29-60-45-22-38-21-44(55(27-39(38)23-46(45)61-47)26-37-4-2-1-3-36(37)25-53)48(56)54-43(49(57)58)20-30-5-10-33(11-6-30)34-12-7-31(24-52)8-13-34/h1-19,22-23,43-44,47H,20-21,26-29H2,(H,54,56)(H,57,58)/t43-,44-,47?/m0/s1.
What are the key properties of (2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid?
(2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid has a molecular weight of 849.77 g/mol, XLogP of 9.23, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(8S)-7-[(2-cyanophenyl)methyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(4-cyanophenyl)phenyl]propanoic acid is sourced from PubChem (CID 58327106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).