N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

C31H40N4O4S — CID 68680665

IUPACN-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCCCN(Cc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(C)cc1)CC1CC1
InChIInChI=1S/C31H40N4O4S/c1-3-16-34(20-23-9-10-23)21-24-11-14-27-25(18-24)5-4-6-28(27)33-30(36)19-29-31(37)32-15-17-35(29)40(38,39)26-12-7-22(2)8-13-26/h7-8,11-15,17-18,23,28-29H,3-6,9-10,16,19-21H2,1-2H3,(H,32,37)(H,33,36)/t28-,29-/m1/s1
InChIKeyUTBJMGXOFMFGNY-FQLXRVMXSA-N
MW564.75 g/mol
LogP4.16
Rot. Bonds11

About N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide

N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 68680665) has the molecular formula C31H40N4O4S and a molecular weight of 564.75 g/mol. Its IUPAC name is N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
PubChem CID68680665
Molecular FormulaC31H40N4O4S
Molecular Weight564.75 g/mol
Exact Mass564.28
IUPAC NameN-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCCCN(Cc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(C)cc1)CC1CC1
InChIInChI=1S/C31H40N4O4S/c1-3-16-34(20-23-9-10-23)21-24-11-14-27-25(18-24)5-4-6-28(27)33-30(36)19-29-31(37)32-15-17-35(29)40(38,39)26-12-7-22(2)8-13-26/h7-8,11-15,17-18,23,28-29H,3-6,9-10,16,19-21H2,1-2H3,(H,32,37)(H,33,36)/t28-,29-/m1/s1
InChIKeyUTBJMGXOFMFGNY-FQLXRVMXSA-N
XLogP4.16
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.75
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The IUPAC name of N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 68680665) is N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.
What is the SMILES notation for N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The canonical SMILES for N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is CCCN(Cc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1C(=O)NC=CN1S(=O)(=O)c1ccc(C)cc1)CC1CC1.
What is the InChIKey of N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The InChIKey is UTBJMGXOFMFGNY-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H40N4O4S/c1-3-16-34(20-23-9-10-23)21-24-11-14-27-25(18-24)5-4-6-28(27)33-30(36)19-29-31(37)32-15-17-35(29)40(38,39)26-12-7-22(2)8-13-26/h7-8,11-15,17-18,23,28-29H,3-6,9-10,16,19-21H2,1-2H3,(H,32,37)(H,33,36)/t28-,29-/m1/s1.
What are the key properties of N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 564.75 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-[[cyclopropylmethyl(propyl)amino]methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 68680665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).