N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide

C27H37N5O4 — CID 51619697

About N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide

N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 51619697) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
• PubChem CID: 51619697
• Molecular Formula: C27H37N5O4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.28
• IUPAC Name: N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide
• SMILES: COc1ccc(C2=NN(C(=O)CN3CCCN(CC(=O)NC(C)(C)C)CC3)[C@H](c3ccco3)C2)cc1
• InChI: InChI=1S/C27H37N5O4/c1-27(2,3)28-25(33)18-30-12-6-13-31(15-14-30)19-26(34)32-23(24-7-5-16-36-24)17-22(29-32)20-8-10-21(35-4)11-9-20/h5,7-11,16,23H,6,12-15,17-19H2,1-4H3,(H,28,33)/t23-/m0/s1
• InChIKey: RMKSYIBTPGPHFL-QHCPKHFHSA-N
• XLogP: 2.89
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide?

The IUPAC name of N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide (CID 51619697) is N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide.

What is the SMILES notation for N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide?

The canonical SMILES for N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide is COc1ccc(C2=NN(C(=O)CN3CCCN(CC(=O)NC(C)(C)C)CC3)[C@H](c3ccco3)C2)cc1.

What is the InChIKey of N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide?

The InChIKey is RMKSYIBTPGPHFL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-27(2,3)28-25(33)18-30-12-6-13-31(15-14-30)19-26(34)32-23(24-7-5-16-36-24)17-22(29-32)20-8-10-21(35-4)11-9-20/h5,7-11,16,23H,6,12-15,17-19H2,1-4H3,(H,28,33)/t23-/m0/s1.

What are the key properties of N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide?

N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 495.62 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[4-[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 51619697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).