(3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C33H37N5O4 — CID 156508639

IUPAC(3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC=C/C=C\C=C(/C)C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1cccc(C)c1C#N
InChIInChI=1S/C33H37N5O4/c1-4-5-6-10-23(3)30(39)15-16-31(40)38-21-25-13-8-7-12-24(25)19-29(38)33(42)37-28(17-18-34)32(41)36-27-14-9-11-22(2)26(27)20-35/h4-14,28-29H,1,15-19,21,34H2,2-3H3,(H,36,41)(H,37,42)/b6-5-,23-10+/t28-,29-/m0/s1
InChIKeyBOVKEKDKXWWJPY-RZTWCHMPSA-N
MW567.69 g/mol
LogP3.63
Rot. Bonds12

About (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 156508639) has the molecular formula C33H37N5O4 and a molecular weight of 567.69 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID156508639
Molecular FormulaC33H37N5O4
Molecular Weight567.69 g/mol
Exact Mass567.28
IUPAC Name(3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESC=C/C=C\C=C(/C)C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1cccc(C)c1C#N
InChIInChI=1S/C33H37N5O4/c1-4-5-6-10-23(3)30(39)15-16-31(40)38-21-25-13-8-7-12-24(25)19-29(38)33(42)37-28(17-18-34)32(41)36-27-14-9-11-22(2)26(27)20-35/h4-14,28-29H,1,15-19,21,34H2,2-3H3,(H,36,41)(H,37,42)/b6-5-,23-10+/t28-,29-/m0/s1
InChIKeyBOVKEKDKXWWJPY-RZTWCHMPSA-N
XLogP3.63
TPSA145.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 156508639) is (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is C=C/C=C\C=C(/C)C(=O)CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCN)C(=O)Nc1cccc(C)c1C#N.
What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is BOVKEKDKXWWJPY-RZTWCHMPSA-N. The full InChI is InChI=1S/C33H37N5O4/c1-4-5-6-10-23(3)30(39)15-16-31(40)38-21-25-13-8-7-12-24(25)19-29(38)33(42)37-28(17-18-34)32(41)36-27-14-9-11-22(2)26(27)20-35/h4-14,28-29H,1,15-19,21,34H2,2-3H3,(H,36,41)(H,37,42)/b6-5-,23-10+/t28-,29-/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 567.69 g/mol, XLogP of 3.63, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-amino-1-(2-cyano-3-methylanilino)-1-oxobutan-2-yl]-2-[(5E,7Z)-5-methyl-4-oxodeca-5,7,9-trienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 156508639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).