(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C19H29N3O2 — CID 7632058

IUPAC(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)[C@H](C)CC
InChIInChI=1S/C19H29N3O2/c1-4-10-20-19(24)17(13(3)5-2)22-18(23)16-11-14-8-6-7-9-15(14)12-21-16/h6-9,13,16-17,21H,4-5,10-12H2,1-3H3,(H,20,24)(H,22,23)/t13-,16+,17+/m1/s1
InChIKeyOFWOJJAXANOARW-COXVUDFISA-N
MW331.46 g/mol
LogP1.76
Rot. Bonds7

About (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 7632058) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID7632058
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)[C@H](C)CC
InChIInChI=1S/C19H29N3O2/c1-4-10-20-19(24)17(13(3)5-2)22-18(23)16-11-14-8-6-7-9-15(14)12-21-16/h6-9,13,16-17,21H,4-5,10-12H2,1-3H3,(H,20,24)(H,22,23)/t13-,16+,17+/m1/s1
InChIKeyOFWOJJAXANOARW-COXVUDFISA-N
XLogP1.76
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(2S)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44666851
(3R)-N-[(2S,3S)-3-methyl-1-[(4-methylphenyl)methylamino]-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894714
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 7096438
(3R)-N-[(2S,3S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124894639
(3S)-N-[(2R,3S)-3-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40956690
N-[1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4904765
(3S)-N-[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40742954
(3R)-N-[(2R,3R)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124836248
(3S)-N-[(2R,3R)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 40807628
(3S)-N-[(2S)-1-(furan-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995163
(3S)-N-[(2R,3R)-1-(cyclohexylamino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 26909904
(3S)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxopentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52995134

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 7632058) is (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCCNC(=O)[C@@H](NC(=O)[C@@H]1Cc2ccccc2CN1)[C@H](C)CC.
What is the InChIKey of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is OFWOJJAXANOARW-COXVUDFISA-N. The full InChI is InChI=1S/C19H29N3O2/c1-4-10-20-19(24)17(13(3)5-2)22-18(23)16-11-14-8-6-7-9-15(14)12-21-16/h6-9,13,16-17,21H,4-5,10-12H2,1-3H3,(H,20,24)(H,22,23)/t13-,16+,17+/m1/s1.
What are the key properties of (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 331.46 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S,3R)-3-methyl-1-oxo-1-(propylamino)pentan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 7632058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).