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

C34H45N3O6 — CID 16724260

IUPACethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C
InChIInChI=1S/C34H45N3O6/c1-7-43-31(39)16-15-26(17-21(2)3)35-32(40)28(18-22(4)5)36-33(41)29-19-24-11-8-9-12-25(24)20-37(29)34(42)27-13-10-14-30(38)23(27)6/h8-16,21-22,26,28-29,38H,7,17-20H2,1-6H3,(H,35,40)(H,36,41)/b16-15+/t26-,28+,29+/m1/s1
InChIKeyBLRUJASUUSHZAZ-DRWUBOAHSA-N
MW591.75 g/mol
LogP4.45
Rot. Bonds12

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

ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate (PubChem CID 16724260) has the molecular formula C34H45N3O6 and a molecular weight of 591.75 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate
PubChem CID16724260
Molecular FormulaC34H45N3O6
Molecular Weight591.75 g/mol
Exact Mass591.33
IUPAC Nameethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C
InChIInChI=1S/C34H45N3O6/c1-7-43-31(39)16-15-26(17-21(2)3)35-32(40)28(18-22(4)5)36-33(41)29-19-24-11-8-9-12-25(24)20-37(29)34(42)27-13-10-14-30(38)23(27)6/h8-16,21-22,26,28-29,38H,7,17-20H2,1-6H3,(H,35,40)(H,36,41)/b16-15+/t26-,28+,29+/m1/s1
InChIKeyBLRUJASUUSHZAZ-DRWUBOAHSA-N
XLogP4.45
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.75
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]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)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate (CID 16724260) is ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(O)c1C.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate?
The InChIKey is BLRUJASUUSHZAZ-DRWUBOAHSA-N. The full InChI is InChI=1S/C34H45N3O6/c1-7-43-31(39)16-15-26(17-21(2)3)35-32(40)28(18-22(4)5)36-33(41)29-19-24-11-8-9-12-25(24)20-37(29)34(42)27-13-10-14-30(38)23(27)6/h8-16,21-22,26,28-29,38H,7,17-20H2,1-6H3,(H,35,40)(H,36,41)/b16-15+/t26-,28+,29+/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate?
ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate has a molecular weight of 591.75 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-2-[[(3S)-2-(3-hydroxy-2-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoate is sourced from PubChem (CID 16724260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).