N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide

C29H40N4O4S — CID 59747906

IUPACN-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)(C)C)ccc32)cc1
InChIInChI=1S/C29H40N4O4S/c1-20-8-11-23(12-9-20)38(36,37)33-15-14-31-28(35)26(33)17-27(34)32-25-7-5-6-22-16-21(10-13-24(22)25)18-30-19-29(2,3)4/h8-13,16,25-26,30H,5-7,14-15,17-19H2,1-4H3,(H,31,35)(H,32,34)/t25-,26+/m1/s1
InChIKeyDPOWGCZOKVGFCN-FTJBHMTQSA-N
MW540.73 g/mol
LogP3.20
Rot. Bonds8

About N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide

N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (PubChem CID 59747906) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
PubChem CID59747906
Molecular FormulaC29H40N4O4S
Molecular Weight540.73 g/mol
Exact Mass540.28
IUPAC NameN-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)(C)C)ccc32)cc1
InChIInChI=1S/C29H40N4O4S/c1-20-8-11-23(12-9-20)38(36,37)33-15-14-31-28(35)26(33)17-27(34)32-25-7-5-6-22-16-21(10-13-24(22)25)18-30-19-29(2,3)4/h8-13,16,25-26,30H,5-7,14-15,17-19H2,1-4H3,(H,31,35)(H,32,34)/t25-,26+/m1/s1
InChIKeyDPOWGCZOKVGFCN-FTJBHMTQSA-N
XLogP3.20
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (CID 59747906) is N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N[C@@H]2CCCc3cc(CNCC(C)(C)C)ccc32)cc1.
What is the InChIKey of N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
The InChIKey is DPOWGCZOKVGFCN-FTJBHMTQSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-20-8-11-23(12-9-20)38(36,37)33-15-14-31-28(35)26(33)17-27(34)32-25-7-5-6-22-16-21(10-13-24(22)25)18-30-19-29(2,3)4/h8-13,16,25-26,30H,5-7,14-15,17-19H2,1-4H3,(H,31,35)(H,32,34)/t25-,26+/m1/s1.
What are the key properties of N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide has a molecular weight of 540.73 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 59747906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).