(2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide

C32H45BN2O4 — CID 167625987

About (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide

(2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide (PubChem CID 167625987) has the molecular formula C32H45BN2O4 and a molecular weight of 532.53 g/mol. Its IUPAC name is (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide
• PubChem CID: 167625987
• Molecular Formula: C32H45BN2O4
• Molecular Weight: 532.53 g/mol
• Exact Mass: 532.35
• IUPAC Name: (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CC(=O)CC1CC1)Cc1c[nH]c2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C32H45BN2O4/c1-19(2)12-29(33-38-28-17-23-16-27(31(23,3)4)32(28,5)39-33)35-30(37)21(15-24(36)13-20-10-11-20)14-22-18-34-26-9-7-6-8-25(22)26/h6-9,18-21,23,27-29,34H,10-17H2,1-5H3,(H,35,37)/t21-,23+,27+,28-,29+,32+/m1/s1
• InChIKey: NCKYAQKXHZIDLI-KPCKMESJSA-N
• XLogP: 5.88
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide?

The IUPAC name of (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide (CID 167625987) is (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide.

What is the SMILES notation for (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide?

The canonical SMILES for (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)CC1CC1)Cc1c[nH]c2ccccc12)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide?

The InChIKey is NCKYAQKXHZIDLI-KPCKMESJSA-N. The full InChI is InChI=1S/C32H45BN2O4/c1-19(2)12-29(33-38-28-17-23-16-27(31(23,3)4)32(28,5)39-33)35-30(37)21(15-24(36)13-20-10-11-20)14-22-18-34-26-9-7-6-8-25(22)26/h6-9,18-21,23,27-29,34H,10-17H2,1-5H3,(H,35,37)/t21-,23+,27+,28-,29+,32+/m1/s1.

What are the key properties of (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide?

(2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide has a molecular weight of 532.53 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-cyclopropyl-2-(1H-indol-3-ylmethyl)-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]-4-oxopentanamide is sourced from PubChem (CID 167625987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).