(2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide

C31H41N7O3 — CID 58754610

About (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide

(2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide (PubChem CID 58754610) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide.

Molecular Properties

• Compound Name: (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide
• PubChem CID: 58754610
• Molecular Formula: C31H41N7O3
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.33
• IUPAC Name: (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide
• SMILES: CCC[C@H](C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccccc3-c3nn[nH]n3)c2)C1=O)[C@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C31H41N7O3/c1-4-10-25(26(28(32)39)17-20(2)3)30(40)33-27-15-7-8-16-38(31(27)41)19-21-11-9-12-22(18-21)23-13-5-6-14-24(23)29-34-36-37-35-29/h5-6,9,11-14,18,20,25-27H,4,7-8,10,15-17,19H2,1-3H3,(H2,32,39)(H,33,40)(H,34,35,36,37)/t25-,26-,27-/m0/s1
• InChIKey: XPEAZODSRZLGPH-QKDODKLFSA-N
• XLogP: 4.09
• TPSA: 146.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide?

The IUPAC name of (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide (CID 58754610) is (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide.

What is the SMILES notation for (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide?

The canonical SMILES for (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide is CCC[C@H](C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccccc3-c3nn[nH]n3)c2)C1=O)[C@H](CC(C)C)C(N)=O.

What is the InChIKey of (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide?

The InChIKey is XPEAZODSRZLGPH-QKDODKLFSA-N. The full InChI is InChI=1S/C31H41N7O3/c1-4-10-25(26(28(32)39)17-20(2)3)30(40)33-27-15-7-8-16-38(31(27)41)19-21-11-9-12-22(18-21)23-13-5-6-14-24(23)29-34-36-37-35-29/h5-6,9,11-14,18,20,25-27H,4,7-8,10,15-17,19H2,1-3H3,(H2,32,39)(H,33,40)(H,34,35,36,37)/t25-,26-,27-/m0/s1.

What are the key properties of (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide?

(2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide has a molecular weight of 559.72 g/mol, XLogP of 4.09, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-(2-methylpropyl)-N'-[(3S)-2-oxo-1-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]azepan-3-yl]-3-propylbutanediamide is sourced from PubChem (CID 58754610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).