(2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide

C32H48BN3O6 — CID 163825153

About (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide

(2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide (PubChem CID 163825153) has the molecular formula C32H48BN3O6 and a molecular weight of 581.56 g/mol. Its IUPAC name is (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide
• PubChem CID: 163825153
• Molecular Formula: C32H48BN3O6
• Molecular Weight: 581.56 g/mol
• Exact Mass: 581.36
• IUPAC Name: (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide
• SMILES: COc1ccc(CC(=O)NC[C@H](NC2C=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)cc1OC
• InChI: InChI=1S/C32H48BN3O6/c1-19(2)13-28(33-41-27-17-21-16-26(31(21,3)4)32(27,5)42-33)36-30(38)23(35-22-9-8-10-22)18-34-29(37)15-20-11-12-24(39-6)25(14-20)40-7/h8-9,11-12,14,19,21-23,26-28,35H,10,13,15-18H2,1-7H3,(H,34,37)(H,36,38)/t21-,22?,23-,26-,27+,28-,32-/m0/s1
• InChIKey: NYVKJZYDHUAOTP-NBPVXXTFSA-N
• XLogP: 3.45
• TPSA: 107.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide?

The IUPAC name of (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide (CID 163825153) is (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide.

What is the SMILES notation for (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide?

The canonical SMILES for (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide is COc1ccc(CC(=O)NC[C@H](NC2C=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)cc1OC.

What is the InChIKey of (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide?

The InChIKey is NYVKJZYDHUAOTP-NBPVXXTFSA-N. The full InChI is InChI=1S/C32H48BN3O6/c1-19(2)13-28(33-41-27-17-21-16-26(31(21,3)4)32(27,5)42-33)36-30(38)23(35-22-9-8-10-22)18-34-29(37)15-20-11-12-24(39-6)25(14-20)40-7/h8-9,11-12,14,19,21-23,26-28,35H,10,13,15-18H2,1-7H3,(H,34,37)(H,36,38)/t21-,22?,23-,26-,27+,28-,32-/m0/s1.

What are the key properties of (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide?

(2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide has a molecular weight of 581.56 g/mol, XLogP of 3.45, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyclobut-2-en-1-ylamino)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-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]propanamide is sourced from PubChem (CID 163825153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).