(2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide

C45H62BN3O7 — CID 10305965

About (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide

(2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide (PubChem CID 10305965) has the molecular formula C45H62BN3O7 and a molecular weight of 767.82 g/mol. Its IUPAC name is (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide
• PubChem CID: 10305965
• Molecular Formula: C45H62BN3O7
• Molecular Weight: 767.82 g/mol
• Exact Mass: 767.47
• IUPAC Name: (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide
• SMILES: COc1cc(C[C@H](Nc2cccc(-c3ccccc3)c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(OC)c1OC
• InChI: InChI=1S/C45H62BN3O7/c1-27(2)19-34(43(51)49-40(20-28(3)4)46-55-39-26-32-25-38(44(32,5)6)45(39,7)56-46)48-42(50)35(21-29-22-36(52-8)41(54-10)37(23-29)53-9)47-33-18-14-17-31(24-33)30-15-12-11-13-16-30/h11-18,22-24,27-28,32,34-35,38-40,47H,19-21,25-26H2,1-10H3,(H,48,50)(H,49,51)/t32-,34-,35-,38-,39+,40-,45-/m0/s1
• InChIKey: FWBKAPNLTWIZBB-ZEJMWSIFSA-N
• XLogP: 7.73
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.82
LogP ≤ 5	7.73
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 (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide?

The IUPAC name of (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide (CID 10305965) is (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide?

The canonical SMILES for (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide is COc1cc(C[C@H](Nc2cccc(-c3ccccc3)c2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(OC)c1OC.

What is the InChIKey of (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide?

The InChIKey is FWBKAPNLTWIZBB-ZEJMWSIFSA-N. The full InChI is InChI=1S/C45H62BN3O7/c1-27(2)19-34(43(51)49-40(20-28(3)4)46-55-39-26-32-25-38(44(32,5)6)45(39,7)56-46)48-42(50)35(21-29-22-36(52-8)41(54-10)37(23-29)53-9)47-33-18-14-17-31(24-33)30-15-12-11-13-16-30/h11-18,22-24,27-28,32,34-35,38-40,47H,19-21,25-26H2,1-10H3,(H,48,50)(H,49,51)/t32-,34-,35-,38-,39+,40-,45-/m0/s1.

What are the key properties of (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide?

(2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide has a molecular weight of 767.82 g/mol, XLogP of 7.73, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methyl-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]-2-[[(2S)-2-(3-phenylanilino)-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]pentanamide is sourced from PubChem (CID 10305965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).