(2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide

C41H60BN3O7 — CID 90655051

About (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide

(2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide (PubChem CID 90655051) has the molecular formula C41H60BN3O7 and a molecular weight of 717.76 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide
• PubChem CID: 90655051
• Molecular Formula: C41H60BN3O7
• Molecular Weight: 717.76 g/mol
• Exact Mass: 717.45
• IUPAC Name: (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide
• SMILES: CC(=O)N[C@@H](CC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C41H60BN3O7/c1-28(2)20-37(42-51-36-22-33-21-35(40(33,4)5)41(36,6)52-42)45-39(48)34(44-29(3)46)23-38(47)43-19-13-18-32(26-49-24-30-14-9-7-10-15-30)27-50-25-31-16-11-8-12-17-31/h7-12,14-17,28,32-37H,13,18-27H2,1-6H3,(H,43,47)(H,44,46)(H,45,48)/t33-,34-,35-,36+,37-,41-/m0/s1
• InChIKey: VMVVXXUNBWJIIZ-PTFKGFTKSA-N
• XLogP: 5.63
• TPSA: 124.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.76
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide?

The IUPAC name of (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide (CID 90655051) is (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide?

The canonical SMILES for (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide is CC(=O)N[C@@H](CC(=O)NCCCC(COCc1ccccc1)COCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide?

The InChIKey is VMVVXXUNBWJIIZ-PTFKGFTKSA-N. The full InChI is InChI=1S/C41H60BN3O7/c1-28(2)20-37(42-51-36-22-33-21-35(40(33,4)5)41(36,6)52-42)45-39(48)34(44-29(3)46)23-38(47)43-19-13-18-32(26-49-24-30-14-9-7-10-15-30)27-50-25-31-16-11-8-12-17-31/h7-12,14-17,28,32-37H,13,18-27H2,1-6H3,(H,43,47)(H,44,46)(H,45,48)/t33-,34-,35-,36+,37-,41-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide?

(2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide has a molecular weight of 717.76 g/mol, XLogP of 5.63, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide is sourced from PubChem (CID 90655051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).