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

C29H38N4O4S — CID 54581667

IUPACN-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CCCC4)ccc32)cc1
InChIInChI=1S/C29H38N4O4S/c1-20-9-12-24(13-10-20)38(36,37)33-16-15-30-29(35)27(33)18-28(34)32-26-8-4-5-22-17-21(11-14-25(22)26)19-31-23-6-2-3-7-23/h9-14,17,23,26-27,31H,2-8,15-16,18-19H2,1H3,(H,30,35)(H,32,34)/t26-,27-/m1/s1
InChIKeyRLFLMXRXBBBBRW-KAYWLYCHSA-N
MW538.71 g/mol
LogP3.10
Rot. Bonds8

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

N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (PubChem CID 54581667) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
PubChem CID54581667
Molecular FormulaC29H38N4O4S
Molecular Weight538.71 g/mol
Exact Mass538.26
IUPAC NameN-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CCCC4)ccc32)cc1
InChIInChI=1S/C29H38N4O4S/c1-20-9-12-24(13-10-20)38(36,37)33-16-15-30-29(35)27(33)18-28(34)32-26-8-4-5-22-17-21(11-14-25(22)26)19-31-23-6-2-3-7-23/h9-14,17,23,26-27,31H,2-8,15-16,18-19H2,1H3,(H,30,35)(H,32,34)/t26-,27-/m1/s1
InChIKeyRLFLMXRXBBBBRW-KAYWLYCHSA-N
XLogP3.10
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-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-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide (CID 54581667) is N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3cc(CNC4CCCC4)ccc32)cc1.
What is the InChIKey of N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
The InChIKey is RLFLMXRXBBBBRW-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H38N4O4S/c1-20-9-12-24(13-10-20)38(36,37)33-16-15-30-29(35)27(33)18-28(34)32-26-8-4-5-22-17-21(11-14-25(22)26)19-31-23-6-2-3-7-23/h9-14,17,23,26-27,31H,2-8,15-16,18-19H2,1H3,(H,30,35)(H,32,34)/t26-,27-/m1/s1.
What are the key properties of N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide?
N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide has a molecular weight of 538.71 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-[(cyclopentylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 54581667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).