(2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide

C33H52BN3O5 — CID 123273193

About (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide

(2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide (PubChem CID 123273193) has the molecular formula C33H52BN3O5 and a molecular weight of 581.61 g/mol. Its IUPAC name is (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide
• PubChem CID: 123273193
• Molecular Formula: C33H52BN3O5
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.40
• IUPAC Name: (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide
• SMILES: CCCCc1ccc(C(=O)C[C@@H](CCCNC(N)=O)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/C33H52BN3O5/c1-7-8-10-22-12-14-23(15-13-22)26(38)18-24(11-9-16-36-31(35)40)30(39)37-29(17-21(2)3)34-41-28-20-25-19-27(32(25,4)5)33(28,6)42-34/h12-15,21,24-25,27-29H,7-11,16-20H2,1-6H3,(H,37,39)(H3,35,36,40)/t24-,25+,27+,28-,29+,33+/m1/s1
• InChIKey: FEFZJIIAGRGXDD-USERSOIWSA-N
• XLogP: 5.47
• TPSA: 119.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide?

The IUPAC name of (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide (CID 123273193) is (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide.

What is the SMILES notation for (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide?

The canonical SMILES for (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide is CCCCc1ccc(C(=O)C[C@@H](CCCNC(N)=O)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 (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide?

The InChIKey is FEFZJIIAGRGXDD-USERSOIWSA-N. The full InChI is InChI=1S/C33H52BN3O5/c1-7-8-10-22-12-14-23(15-13-22)26(38)18-24(11-9-16-36-31(35)40)30(39)37-29(17-21(2)3)34-41-28-20-25-19-27(32(25,4)5)33(28,6)42-34/h12-15,21,24-25,27-29H,7-11,16-20H2,1-6H3,(H,37,39)(H3,35,36,40)/t24-,25+,27+,28-,29+,33+/m1/s1.

What are the key properties of (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide?

(2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide has a molecular weight of 581.61 g/mol, XLogP of 5.47, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(4-butylphenyl)-2-oxoethyl]-5-(carbamoylamino)-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]pentanamide is sourced from PubChem (CID 123273193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).