(2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

C27H39N3O5 — CID 69237139

IUPAC(2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)/C=C1/c2ccccc2C(=O)NC1C(C)CC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C27H39N3O5/c1-7-15(4)22-20(18-12-10-11-13-19(18)25(32)29-22)14-21(31)28-23(16(5)8-2)26(33)30-24(27(34)35)17(6)9-3/h10-17,22-24H,7-9H2,1-6H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/b20-14-/t15?,16?,17-,22?,23?,24-/m0/s1
InChIKeySWUGHDXAOBIQML-MGMGHBGHSA-N
MW485.63 g/mol
LogP3.37
Rot. Bonds11

About (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 69237139) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
PubChem CID69237139
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name(2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)/C=C1/c2ccccc2C(=O)NC1C(C)CC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C27H39N3O5/c1-7-15(4)22-20(18-12-10-11-13-19(18)25(32)29-22)14-21(31)28-23(16(5)8-2)26(33)30-24(27(34)35)17(6)9-3/h10-17,22-24H,7-9H2,1-6H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/b20-14-/t15?,16?,17-,22?,23?,24-/m0/s1
InChIKeySWUGHDXAOBIQML-MGMGHBGHSA-N
XLogP3.37
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 69237147
(2S)-2-[[2-[[(2E)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 69247767
(2S,3S)-2-amino-N-[2-[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]phenyl]phenyl]-3-methylpentanamide
CID 67103114
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[[2-[(3S)-1-oxo-3-propan-2-yl-2,3-dihydroisoquinolin-4-ylidene]acetyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 91035701
methyl (2Z)-2-[(3S)-3-[(2S)-butan-2-yl]-1-sulfanylidene-2,3-dihydroisoquinolin-4-ylidene]acetate
CID 11514788
(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoic acid;1H-pyridin-2-one
CID 70089356
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
(2S,3S)-2-[[(2S)-2-anilino-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 141408617
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 23276902
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
3-methyl-2-[[3-methyl-2-[(9-oxofluorene-4-carbonyl)amino]butanoyl]amino]pentanoic acid
CID 4966783
(2S,3S)-2-[2-(2-chlorophenoxy)propanoylamino]-3-methylpentanoic acid
CID 61137417

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (CID 69237139) is (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)/C=C1/c2ccccc2C(=O)NC1C(C)CC)C(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
The InChIKey is SWUGHDXAOBIQML-MGMGHBGHSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-7-15(4)22-20(18-12-10-11-13-19(18)25(32)29-22)14-21(31)28-23(16(5)8-2)26(33)30-24(27(34)35)17(6)9-3/h10-17,22-24H,7-9H2,1-6H3,(H,28,31)(H,29,32)(H,30,33)(H,34,35)/b20-14-/t15?,16?,17-,22?,23?,24-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid has a molecular weight of 485.63 g/mol, XLogP of 3.37, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-[[(2Z)-2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 69237139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).