ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate

C31H39N3O7 — CID 16724261

IUPACethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C
InChIInChI=1S/C31H39N3O7/c1-5-41-28(37)14-13-23(15-19(2)3)32-29(38)25(18-35)33-30(39)26-16-21-9-6-7-10-22(21)17-34(26)31(40)24-11-8-12-27(36)20(24)4/h6-14,19,23,25-26,35-36H,5,15-18H2,1-4H3,(H,32,38)(H,33,39)/b14-13+/t23-,25+,26+/m1/s1
InChIKeyXQEGQSZGMLLAOZ-NSDHEDSRSA-N
MW565.67 g/mol
LogP2.40
Rot. Bonds11

About ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate

ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate (PubChem CID 16724261) has the molecular formula C31H39N3O7 and a molecular weight of 565.67 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate
PubChem CID16724261
Molecular FormulaC31H39N3O7
Molecular Weight565.67 g/mol
Exact Mass565.28
IUPAC Nameethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C
InChIInChI=1S/C31H39N3O7/c1-5-41-28(37)14-13-23(15-19(2)3)32-29(38)25(18-35)33-30(39)26-16-21-9-6-7-10-22(21)17-34(26)31(40)24-11-8-12-27(36)20(24)4/h6-14,19,23,25-26,35-36H,5,15-18H2,1-4H3,(H,32,38)(H,33,39)/b14-13+/t23-,25+,26+/m1/s1
InChIKeyXQEGQSZGMLLAOZ-NSDHEDSRSA-N
XLogP2.40
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate (CID 16724261) is ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate?
The InChIKey is XQEGQSZGMLLAOZ-NSDHEDSRSA-N. The full InChI is InChI=1S/C31H39N3O7/c1-5-41-28(37)14-13-23(15-19(2)3)32-29(38)25(18-35)33-30(39)26-16-21-9-6-7-10-22(21)17-34(26)31(40)24-11-8-12-27(36)20(24)4/h6-14,19,23,25-26,35-36H,5,15-18H2,1-4H3,(H,32,38)(H,33,39)/b14-13+/t23-,25+,26+/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate?
ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate has a molecular weight of 565.67 g/mol, XLogP of 2.40, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-6-methylhept-2-enoate is sourced from PubChem (CID 16724261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).