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

C33H50N4O6 — CID 91035701

IUPACmethyl (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
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C=C1c2ccccc2C(=O)N[C@H]1C(C)C
InChIInChI=1S/C33H50N4O6/c1-18(2)14-25(31(40)35-26(15-19(3)4)32(41)36-27(16-20(5)6)33(42)43-9)34-28(38)17-24-22-12-10-11-13-23(22)30(39)37-29(24)21(7)8/h10-13,17-21,25-27,29H,14-16H2,1-9H3,(H,34,38)(H,35,40)(H,36,41)(H,37,39)/t25-,26+,27-,29-/m0/s1
InChIKeyCICCRFXXVJZWET-UMNYJUJISA-N
MW598.79 g/mol
LogP3.60
Rot. Bonds14

About 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

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 (PubChem CID 91035701) has the molecular formula C33H50N4O6 and a molecular weight of 598.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID91035701
Molecular FormulaC33H50N4O6
Molecular Weight598.79 g/mol
Exact Mass598.37
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C=C1c2ccccc2C(=O)N[C@H]1C(C)C
InChIInChI=1S/C33H50N4O6/c1-18(2)14-25(31(40)35-26(15-19(3)4)32(41)36-27(16-20(5)6)33(42)43-9)34-28(38)17-24-22-12-10-11-13-23(22)30(39)37-29(24)21(7)8/h10-13,17-21,25-27,29H,14-16H2,1-9H3,(H,34,38)(H,35,40)(H,36,41)(H,37,39)/t25-,26+,27-,29-/m0/s1
InChIKeyCICCRFXXVJZWET-UMNYJUJISA-N
XLogP3.60
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
(3R)-3-N-[(2R)-1-cyclohexyl-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134355432
2-[2-(1-Ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid ethyl ester
CID 44301623
methyl (2S)-2-[[2-[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-phenylpropanoate
CID 11157305
(2S,3S)-3-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 25575840
(3R)-3-N-[(2S)-3-methyl-1-(4-methylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3,7-dicarboxamide
CID 134347895
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2366251
methyl N-benzoylvalylvalinate
CID 2956182
N-[2-(dipropylamino)ethyl]-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 9550323
methyl (2S)-2-[[(2S)-2-[[2-[2-[[(2S)-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl]benzoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 10101664
methyl 2-[[(2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoate
CID 11834480

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C=C1c2ccccc2C(=O)N[C@H]1C(C)C.
What is the InChIKey of 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?
The InChIKey is CICCRFXXVJZWET-UMNYJUJISA-N. The full InChI is InChI=1S/C33H50N4O6/c1-18(2)14-25(31(40)35-26(15-19(3)4)32(41)36-27(16-20(5)6)33(42)43-9)34-28(38)17-24-22-12-10-11-13-23(22)30(39)37-29(24)21(7)8/h10-13,17-21,25-27,29H,14-16H2,1-9H3,(H,34,38)(H,35,40)(H,36,41)(H,37,39)/t25-,26+,27-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 598.79 g/mol, XLogP of 3.60, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91035701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).