N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide

C37H52BN3O5 — CID 68534131

About N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide

N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide (PubChem CID 68534131) has the molecular formula C37H52BN3O5 and a molecular weight of 629.65 g/mol. Its IUPAC name is N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide
• PubChem CID: 68534131
• Molecular Formula: C37H52BN3O5
• Molecular Weight: 629.65 g/mol
• Exact Mass: 629.40
• IUPAC Name: N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide
• SMILES: CCCCc1ccc(C(=O)N[C@H](CNC(=O)c2ccc(C)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/C37H52BN3O5/c1-8-9-10-25-13-17-27(18-14-25)34(43)40-29(22-39-33(42)26-15-11-24(4)12-16-26)35(44)41-32(19-23(2)3)38-45-31-21-28-20-30(36(28,5)6)37(31,7)46-38/h11-18,23,28-32H,8-10,19-22H2,1-7H3,(H,39,42)(H,40,43)(H,41,44)/t28-,29+,30-,31+,32-,37-/m0/s1
• InChIKey: DYMSYZSRWAUMEJ-KKPDPHGCSA-N
• XLogP: 5.66
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide?

The IUPAC name of N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide (CID 68534131) is N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide.

What is the SMILES notation for N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide?

The canonical SMILES for N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide is CCCCc1ccc(C(=O)N[C@H](CNC(=O)c2ccc(C)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-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide?

The InChIKey is DYMSYZSRWAUMEJ-KKPDPHGCSA-N. The full InChI is InChI=1S/C37H52BN3O5/c1-8-9-10-25-13-17-27(18-14-25)34(43)40-29(22-39-33(42)26-15-11-24(4)12-16-26)35(44)41-32(19-23(2)3)38-45-31-21-28-20-30(36(28,5)6)37(31,7)46-38/h11-18,23,28-32H,8-10,19-22H2,1-7H3,(H,39,42)(H,40,43)(H,41,44)/t28-,29+,30-,31+,32-,37-/m0/s1.

What are the key properties of N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide?

N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide has a molecular weight of 629.65 g/mol, XLogP of 5.66, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-[(4-butylbenzoyl)amino]-3-[[(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]amino]-3-oxopropyl]-4-methylbenzamide is sourced from PubChem (CID 68534131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).