(2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid

C42H42Cl2N4O7 — CID 89023185

IUPAC(2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid
SMILESC=C(C)/C=C(/C(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3)N(C)N
InChIInChI=1S/C42H42Cl2N4O7/c1-24(2)15-36(47(4)45)41(50)48-21-30-20-38-37(19-29(30)18-35(48)40(49)46-34(42(51)52)17-26-7-5-25(3)6-8-26)54-23-39(55-38)28-10-12-31(13-11-28)53-22-27-9-14-32(43)33(44)16-27/h5-16,19-20,34-35,39H,1,17-18,21-23,45H2,2-4H3,(H,46,49)(H,51,52)/b36-15-/t34-,35-,39?/m0/s1
InChIKeyGCOFDXDCEXTTIO-RXEOHRRTSA-N
MW785.73 g/mol
LogP6.72
Rot. Bonds12

About (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid

(2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid (PubChem CID 89023185) has the molecular formula C42H42Cl2N4O7 and a molecular weight of 785.73 g/mol. Its IUPAC name is (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid
PubChem CID89023185
Molecular FormulaC42H42Cl2N4O7
Molecular Weight785.73 g/mol
Exact Mass784.24
IUPAC Name(2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid
SMILESC=C(C)/C=C(/C(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3)N(C)N
InChIInChI=1S/C42H42Cl2N4O7/c1-24(2)15-36(47(4)45)41(50)48-21-30-20-38-37(19-29(30)18-35(48)40(49)46-34(42(51)52)17-26-7-5-25(3)6-8-26)54-23-39(55-38)28-10-12-31(13-11-28)53-22-27-9-14-32(43)33(44)16-27/h5-16,19-20,34-35,39H,1,17-18,21-23,45H2,2-4H3,(H,46,49)(H,51,52)/b36-15-/t34-,35-,39?/m0/s1
InChIKeyGCOFDXDCEXTTIO-RXEOHRRTSA-N
XLogP6.72
TPSA143.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.73
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid (CID 89023185) is (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid is C=C(C)/C=C(/C(=O)N1Cc2cc3c(cc2C[C@H]1C(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)O)OCC(c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3)N(C)N.
What is the InChIKey of (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid?
The InChIKey is GCOFDXDCEXTTIO-RXEOHRRTSA-N. The full InChI is InChI=1S/C42H42Cl2N4O7/c1-24(2)15-36(47(4)45)41(50)48-21-30-20-38-37(19-29(30)18-35(48)40(49)46-34(42(51)52)17-26-7-5-25(3)6-8-26)54-23-39(55-38)28-10-12-31(13-11-28)53-22-27-9-14-32(43)33(44)16-27/h5-16,19-20,34-35,39H,1,17-18,21-23,45H2,2-4H3,(H,46,49)(H,51,52)/b36-15-/t34-,35-,39?/m0/s1.
What are the key properties of (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid?
(2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid has a molecular weight of 785.73 g/mol, XLogP of 6.72, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(8S)-7-[(2Z)-2-[amino(methyl)amino]-4-methylpenta-2,4-dienoyl]-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-methylphenyl)propanoic acid is sourced from PubChem (CID 89023185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).