(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C20H29N3O2S — CID 7633366

IUPAC(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1
InChIInChI=1S/C20H29N3O2S/c1-26-11-10-17(19(24)22-16-8-4-5-9-16)23-20(25)18-12-14-6-2-3-7-15(14)13-21-18/h2-3,6-7,16-18,21H,4-5,8-13H2,1H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
InChIKeyGQMHXRIGSZZYGH-ROUUACIJSA-N
MW375.54 g/mol
LogP2.00
Rot. Bonds7

About (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 7633366) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID7633366
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1
InChIInChI=1S/C20H29N3O2S/c1-26-11-10-17(19(24)22-16-8-4-5-9-16)23-20(25)18-12-14-6-2-3-7-15(14)13-21-18/h2-3,6-7,16-18,21H,4-5,8-13H2,1H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1
InChIKeyGQMHXRIGSZZYGH-ROUUACIJSA-N
XLogP2.00
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 7633366) is (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NC1CCCC1.
What is the InChIKey of (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is GQMHXRIGSZZYGH-ROUUACIJSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-26-11-10-17(19(24)22-16-8-4-5-9-16)23-20(25)18-12-14-6-2-3-7-15(14)13-21-18/h2-3,6-7,16-18,21H,4-5,8-13H2,1H3,(H,22,24)(H,23,25)/t17-,18-/m0/s1.
What are the key properties of (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 375.54 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-1-(cyclopentylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 7633366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).