5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide

C28H33N3O3S — CID 156907339

IUPAC5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc(-c3ccc(CN[C@H]4CC[C@@H](O)C4)s3)c2)c1
InChIInChI=1S/C28H33N3O3S/c1-17-7-8-23(31-19(3)32)15-26(17)28(34)30-18(2)20-5-4-6-21(13-20)27-12-11-25(35-27)16-29-22-9-10-24(33)14-22/h4-8,11-13,15,18,22,24,29,33H,9-10,14,16H2,1-3H3,(H,30,34)(H,31,32)/t18-,22+,24-/m1/s1
InChIKeyGLCLKGUDXSQMQV-RVSNTGDXSA-N
MW491.66 g/mol
LogP5.18
Rot. Bonds8

About 5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide

5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (PubChem CID 156907339) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
PubChem CID156907339
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc(-c3ccc(CN[C@H]4CC[C@@H](O)C4)s3)c2)c1
InChIInChI=1S/C28H33N3O3S/c1-17-7-8-23(31-19(3)32)15-26(17)28(34)30-18(2)20-5-4-6-21(13-20)27-12-11-25(35-27)16-29-22-9-10-24(33)14-22/h4-8,11-13,15,18,22,24,29,33H,9-10,14,16H2,1-3H3,(H,30,34)(H,31,32)/t18-,22+,24-/m1/s1
InChIKeyGLCLKGUDXSQMQV-RVSNTGDXSA-N
XLogP5.18
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The IUPAC name of 5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide (CID 156907339) is 5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for 5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The canonical SMILES for 5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc(-c3ccc(CN[C@H]4CC[C@@H](O)C4)s3)c2)c1.
What is the InChIKey of 5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
The InChIKey is GLCLKGUDXSQMQV-RVSNTGDXSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-17-7-8-23(31-19(3)32)15-26(17)28(34)30-18(2)20-5-4-6-21(13-20)27-12-11-25(35-27)16-29-22-9-10-24(33)14-22/h4-8,11-13,15,18,22,24,29,33H,9-10,14,16H2,1-3H3,(H,30,34)(H,31,32)/t18-,22+,24-/m1/s1.
What are the key properties of 5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide?
5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide has a molecular weight of 491.66 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-N-[(1R)-1-[3-[5-[[[(1S,3R)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide is sourced from PubChem (CID 156907339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).