N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide

C42H53BN4O5 — CID 158481505

About N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide

N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide (PubChem CID 158481505) has the molecular formula C42H53BN4O5 and a molecular weight of 704.72 g/mol. Its IUPAC name is N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 158481505
• Molecular Formula: C42H53BN4O5
• Molecular Weight: 704.72 g/mol
• Exact Mass: 704.41
• IUPAC Name: N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC1=CCC2C=CC=CC12)NC(=O)c1cnccn1)Cc1ccccc1)B1OC2CC3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C42H53BN4O5/c1-26(2)19-38(43-51-37-24-31-23-36(41(31,3)4)42(37,5)52-43)47-39(49)30(20-27-11-7-6-8-12-27)22-35(48)33(46-40(50)34-25-44-17-18-45-34)21-29-16-15-28-13-9-10-14-32(28)29/h6-14,16-18,25-26,28,30-33,36-38H,15,19-24H2,1-5H3,(H,46,50)(H,47,49)/t28?,30-,31?,32?,33+,36+,37?,38+,42+/m1/s1
• InChIKey: HHOMWOLIHLMTNE-ZXBRQDHESA-N
• XLogP: 6.27
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.72
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
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 N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide (CID 158481505) is N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)[C@H](CC1=CCC2C=CC=CC12)NC(=O)c1cnccn1)Cc1ccccc1)B1OC2CC3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide?

The InChIKey is HHOMWOLIHLMTNE-ZXBRQDHESA-N. The full InChI is InChI=1S/C42H53BN4O5/c1-26(2)19-38(43-51-37-24-31-23-36(41(31,3)4)42(37,5)52-43)47-39(49)30(20-27-11-7-6-8-12-27)22-35(48)33(46-40(50)34-25-44-17-18-45-34)21-29-16-15-28-13-9-10-14-32(28)29/h6-14,16-18,25-26,28,30-33,36-38H,15,19-24H2,1-5H3,(H,46,50)(H,47,49)/t28?,30-,31?,32?,33+,36+,37?,38+,42+/m1/s1.

What are the key properties of N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide?

N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide has a molecular weight of 704.72 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5R)-1-(3a,7a-dihydro-3H-inden-1-yl)-5-benzyl-6-[[(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]-3,6-dioxohexan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 158481505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).