2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide

C22H31N3O2S — CID 8996916

About 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide

2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide (PubChem CID 8996916) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
• PubChem CID: 8996916
• Molecular Formula: C22H31N3O2S
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.21
• IUPAC Name: 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
• SMILES: CC[C@H](C)c1ccc([C@@H](NCC(=O)NCC(=O)NC(C)C)c2cccs2)cc1
• InChI: InChI=1S/C22H31N3O2S/c1-5-16(4)17-8-10-18(11-9-17)22(19-7-6-12-28-19)24-13-20(26)23-14-21(27)25-15(2)3/h6-12,15-16,22,24H,5,13-14H2,1-4H3,(H,23,26)(H,25,27)/t16-,22+/m0/s1
• InChIKey: XRRUEJJMKAQUIF-KSFYIVLOSA-N
• XLogP: 3.58
• TPSA: 70.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide?

The IUPAC name of 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide (CID 8996916) is 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide.

What is the SMILES notation for 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide?

The canonical SMILES for 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide is CC[C@H](C)c1ccc([C@@H](NCC(=O)NCC(=O)NC(C)C)c2cccs2)cc1.

What is the InChIKey of 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide?

The InChIKey is XRRUEJJMKAQUIF-KSFYIVLOSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-5-16(4)17-8-10-18(11-9-17)22(19-7-6-12-28-19)24-13-20(26)23-14-21(27)25-15(2)3/h6-12,15-16,22,24H,5,13-14H2,1-4H3,(H,23,26)(H,25,27)/t16-,22+/m0/s1.

What are the key properties of 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide?

2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide has a molecular weight of 401.58 g/mol, XLogP of 3.58, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide is sourced from PubChem (CID 8996916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).