(2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide

C31H57BN4O5Si — CID 10326307

About (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide (PubChem CID 10326307) has the molecular formula C31H57BN4O5Si and a molecular weight of 604.72 g/mol. Its IUPAC name is (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 10326307
• Molecular Formula: C31H57BN4O5Si
• Molecular Weight: 604.72 g/mol
• Exact Mass: 604.42
• IUPAC Name: (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)CC(=O)N[C@H](C[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C31H57BN4O5Si/c1-20(2)16-27(37)34-22(19-42(6,7)8)29(39)36-15-11-12-23(36)28(38)35-26(13-9-10-14-33)32-40-25-18-21-17-24(30(21,3)4)31(25,5)41-32/h20-26H,9-19,33H2,1-8H3,(H,34,37)(H,35,38)/t21-,22+,23-,24-,25+,26-,31-/m0/s1
• InChIKey: BPNRDAWZLZKHDK-PATBGVDCSA-N
• XLogP: 3.73
• TPSA: 122.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.72
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide (CID 10326307) is (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide is CC(C)CC(=O)N[C@H](C[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide?

The InChIKey is BPNRDAWZLZKHDK-PATBGVDCSA-N. The full InChI is InChI=1S/C31H57BN4O5Si/c1-20(2)16-27(37)34-22(19-42(6,7)8)29(39)36-15-11-12-23(36)28(38)35-26(13-9-10-14-33)32-40-25-18-21-17-24(30(21,3)4)31(25,5)41-32/h20-26H,9-19,33H2,1-8H3,(H,34,37)(H,35,38)/t21-,22+,23-,24-,25+,26-,31-/m0/s1.

What are the key properties of (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide?

(2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide has a molecular weight of 604.72 g/mol, XLogP of 3.73, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-5-amino-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-1-[(2S)-2-(3-methylbutanoylamino)-3-trimethylsilylpropanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10326307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).