4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide

C26H29N9O3 — CID 70647045

About 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide

4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide (PubChem CID 70647045) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide.

Molecular Properties

• Compound Name: 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide
• PubChem CID: 70647045
• Molecular Formula: C26H29N9O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide
• SMILES: C[C@H](CC(c1ccc(C(N)=O)cc1)(c1ccc(C(N)=O)cc1)c1nn[nH]n1)NCC(=O)N1CCCC1C#N
• InChI: InChI=1S/C26H29N9O3/c1-16(30-15-22(36)35-12-2-3-21(35)14-27)13-26(25-31-33-34-32-25,19-8-4-17(5-9-19)23(28)37)20-10-6-18(7-11-20)24(29)38/h4-11,16,21,30H,2-3,12-13,15H2,1H3,(H2,28,37)(H2,29,38)(H,31,32,33,34)/t16-,21?/m1/s1
• InChIKey: HRTUBSCIKXTIGA-UJONTBEJSA-N
• XLogP: 0.61
• TPSA: 196.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?

The IUPAC name of 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide (CID 70647045) is 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide.

What is the SMILES notation for 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?

The canonical SMILES for 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide is C[C@H](CC(c1ccc(C(N)=O)cc1)(c1ccc(C(N)=O)cc1)c1nn[nH]n1)NCC(=O)N1CCCC1C#N.

What is the InChIKey of 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?

The InChIKey is HRTUBSCIKXTIGA-UJONTBEJSA-N. The full InChI is InChI=1S/C26H29N9O3/c1-16(30-15-22(36)35-12-2-3-21(35)14-27)13-26(25-31-33-34-32-25,19-8-4-17(5-9-19)23(28)37)20-10-6-18(7-11-20)24(29)38/h4-11,16,21,30H,2-3,12-13,15H2,1H3,(H2,28,37)(H2,29,38)(H,31,32,33,34)/t16-,21?/m1/s1.

What are the key properties of 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide?

4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide has a molecular weight of 515.58 g/mol, XLogP of 0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide is sourced from PubChem (CID 70647045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).