2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C32H57BN4O6 — CID 70315164

About 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 70315164) has the molecular formula C32H57BN4O6 and a molecular weight of 604.64 g/mol. Its IUPAC name is 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 70315164
• Molecular Formula: C32H57BN4O6
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.44
• IUPAC Name: 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCCN(CC)CC)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C32H57BN4O6/c1-10-14-25(33-42-24-20-21-19-23(31(21,7)8)32(24,9)43-33)34-27(38)22-15-13-16-37(22)28(39)26(30(4,5)6)35-29(40)41-18-17-36(11-2)12-3/h21-26H,10-20H2,1-9H3,(H,34,38)(H,35,40)/t21-,22-,23-,24+,25-,26+,32-/m0/s1
• InChIKey: GBGFFGDMDMTVEO-DGGQARKRSA-N
• XLogP: 4.01
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 70315164) is 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCCN(CC)CC)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is GBGFFGDMDMTVEO-DGGQARKRSA-N. The full InChI is InChI=1S/C32H57BN4O6/c1-10-14-25(33-42-24-20-21-19-23(31(21,7)8)32(24,9)43-33)34-27(38)22-15-13-16-37(22)28(39)26(30(4,5)6)35-29(40)41-18-17-36(11-2)12-3/h21-26H,10-20H2,1-9H3,(H,34,38)(H,35,40)/t21-,22-,23-,24+,25-,26+,32-/m0/s1.

What are the key properties of 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 604.64 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethylamino)ethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 70315164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).