ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate

C30H36N4O8 — CID 16724137

IUPACethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C
InChIInChI=1S/C30H36N4O8/c1-3-42-27(38)14-12-21(11-13-26(31)37)32-28(39)23(17-35)33-29(40)24-15-19-7-4-5-8-20(19)16-34(24)30(41)22-9-6-10-25(36)18(22)2/h4-10,12,14,21,23-24,35-36H,3,11,13,15-17H2,1-2H3,(H2,31,37)(H,32,39)(H,33,40)/b14-12+/t21-,23-,24-/m0/s1
InChIKeyNYKMSPLIQXPQED-YPRGYIJTSA-N
MW580.64 g/mol
LogP0.61
Rot. Bonds12

About ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate

ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 16724137) has the molecular formula C30H36N4O8 and a molecular weight of 580.64 g/mol. Its IUPAC name is ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate
PubChem CID16724137
Molecular FormulaC30H36N4O8
Molecular Weight580.64 g/mol
Exact Mass580.25
IUPAC Nameethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C
InChIInChI=1S/C30H36N4O8/c1-3-42-27(38)14-12-21(11-13-26(31)37)32-28(39)23(17-35)33-29(40)24-15-19-7-4-5-8-20(19)16-34(24)30(41)22-9-6-10-25(36)18(22)2/h4-10,12,14,21,23-24,35-36H,3,11,13,15-17H2,1-2H3,(H2,31,37)(H,32,39)(H,33,40)/b14-12+/t21-,23-,24-/m0/s1
InChIKeyNYKMSPLIQXPQED-YPRGYIJTSA-N
XLogP0.61
TPSA188.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 50.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate (CID 16724137) is ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C.
What is the InChIKey of ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
The InChIKey is NYKMSPLIQXPQED-YPRGYIJTSA-N. The full InChI is InChI=1S/C30H36N4O8/c1-3-42-27(38)14-12-21(11-13-26(31)37)32-28(39)23(17-35)33-29(40)24-15-19-7-4-5-8-20(19)16-34(24)30(41)22-9-6-10-25(36)18(22)2/h4-10,12,14,21,23-24,35-36H,3,11,13,15-17H2,1-2H3,(H2,31,37)(H,32,39)(H,33,40)/b14-12+/t21-,23-,24-/m0/s1.
What are the key properties of ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate?
ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 580.64 g/mol, XLogP of 0.61, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-7-amino-4-[[(2S)-3-hydroxy-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 16724137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).