methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate

C27H34N2O4 — CID 157333807

IUPACmethyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-18(2)14-23(27(32)33-4)28-25(30)24-16-21-12-8-9-13-22(21)17-29(24)26(31)19(3)15-20-10-6-5-7-11-20/h5-13,18-19,23-24H,14-17H2,1-4H3,(H,28,30)/t19-,23+,24+/m1/s1
InChIKeyWNIISODADHSXMY-YGOYIFOWSA-N
MW450.58 g/mol
LogP3.52
Rot. Bonds8

About methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate

methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate (PubChem CID 157333807) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate
PubChem CID157333807
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Namemethyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-18(2)14-23(27(32)33-4)28-25(30)24-16-21-12-8-9-13-22(21)17-29(24)26(31)19(3)15-20-10-6-5-7-11-20/h5-13,18-19,23-24H,14-17H2,1-4H3,(H,28,30)/t19-,23+,24+/m1/s1
InChIKeyWNIISODADHSXMY-YGOYIFOWSA-N
XLogP3.52
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate (CID 157333807) is methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C)Cc1ccccc1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate?
The InChIKey is WNIISODADHSXMY-YGOYIFOWSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-18(2)14-23(27(32)33-4)28-25(30)24-16-21-12-8-9-13-22(21)17-29(24)26(31)19(3)15-20-10-6-5-7-11-20/h5-13,18-19,23-24H,14-17H2,1-4H3,(H,28,30)/t19-,23+,24+/m1/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate?
methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate has a molecular weight of 450.58 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[[(3S)-2-[(2R)-2-methyl-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]pentanoate is sourced from PubChem (CID 157333807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).