N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide

C38H51BN6O5 — CID 58301727

About N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide

N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide (PubChem CID 58301727) has the molecular formula C38H51BN6O5 and a molecular weight of 682.68 g/mol. Its IUPAC name is N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 58301727
• Molecular Formula: C38H51BN6O5
• Molecular Weight: 682.68 g/mol
• Exact Mass: 682.40
• IUPAC Name: N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide
• SMILES: CCCCc1ccc(C(=O)C[C@@H](CNC(=O)c2ccc(-c3nn[nH]n3)cc2)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@H](C4(C)C)[C@]3(C)O2)cc1
• InChI: InChI=1S/C38H51BN6O5/c1-7-8-9-24-10-12-25(13-11-24)30(46)19-28(22-40-35(47)27-16-14-26(15-17-27)34-42-44-45-43-34)36(48)41-33(18-23(2)3)39-49-32-21-29-20-31(37(29,4)5)38(32,6)50-39/h10-17,23,28-29,31-33H,7-9,18-22H2,1-6H3,(H,40,47)(H,41,48)(H,42,43,44,45)/t28-,29+,31+,32+,33-,38-/m0/s1
• InChIKey: VPLWOOWZDUZHAE-DSRKOMSXSA-N
• XLogP: 5.63
• TPSA: 148.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.68
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide?

The IUPAC name of N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide (CID 58301727) is N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide.

What is the SMILES notation for N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide?

The canonical SMILES for N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide is CCCCc1ccc(C(=O)C[C@@H](CNC(=O)c2ccc(-c3nn[nH]n3)cc2)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@H]4C[C@H](C4(C)C)[C@]3(C)O2)cc1.

What is the InChIKey of N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide?

The InChIKey is VPLWOOWZDUZHAE-DSRKOMSXSA-N. The full InChI is InChI=1S/C38H51BN6O5/c1-7-8-9-24-10-12-25(13-11-24)30(46)19-28(22-40-35(47)27-16-14-26(15-17-27)34-42-44-45-43-34)36(48)41-33(18-23(2)3)39-49-32-21-29-20-31(37(29,4)5)38(32,6)50-39/h10-17,23,28-29,31-33H,7-9,18-22H2,1-6H3,(H,40,47)(H,41,48)(H,42,43,44,45)/t28-,29+,31+,32+,33-,38-/m0/s1.

What are the key properties of N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide?

N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide has a molecular weight of 682.68 g/mol, XLogP of 5.63, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-(4-butylphenyl)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]-4-oxobutyl]-4-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 58301727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).