N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide

C40H53BN4O5 — CID 146811646

About N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide

N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide (PubChem CID 146811646) has the molecular formula C40H53BN4O5 and a molecular weight of 680.70 g/mol. Its IUPAC name is N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide
• PubChem CID: 146811646
• Molecular Formula: C40H53BN4O5
• Molecular Weight: 680.70 g/mol
• Exact Mass: 680.41
• IUPAC Name: N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)Cc1ccc2ccccc2c1)B1OC2CC3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C40H53BN4O5/c1-24(2)16-31(44-38(48)32-23-42-14-15-43-32)33(46)20-29(19-26-12-13-27-10-8-9-11-28(27)18-26)37(47)45-36(17-25(3)4)41-49-35-22-30-21-34(39(30,5)6)40(35,7)50-41/h8-15,18,23-25,29-31,34-36H,16-17,19-22H2,1-7H3,(H,44,48)(H,45,47)/t29-,30?,31+,34+,35?,36+,40+/m1/s1
• InChIKey: SAGRMEOMJAAANF-BGQLMCGMSA-N
• XLogP: 6.39
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.70
LogP ≤ 5	6.39
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 N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide (CID 146811646) is N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)Cc1ccc2ccccc2c1)B1OC2CC3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide?

The InChIKey is SAGRMEOMJAAANF-BGQLMCGMSA-N. The full InChI is InChI=1S/C40H53BN4O5/c1-24(2)16-31(44-38(48)32-23-42-14-15-43-32)33(46)20-29(19-26-12-13-27-10-8-9-11-28(27)18-26)37(47)45-36(17-25(3)4)41-49-35-22-30-21-34(39(30,5)6)40(35,7)50-41/h8-15,18,23-25,29-31,34-36H,16-17,19-22H2,1-7H3,(H,44,48)(H,45,47)/t29-,30?,31+,34+,35?,36+,40+/m1/s1.

What are the key properties of N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide?

N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide has a molecular weight of 680.70 g/mol, XLogP of 6.39, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R)-2-methyl-8-[[(1R)-3-methyl-1-[(1S,2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-7-(naphthalen-2-ylmethyl)-5,8-dioxooctan-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 146811646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).