N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide

C41H64BN7O8 — CID 66993851

About N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide (PubChem CID 66993851) has the molecular formula C41H64BN7O8 and a molecular weight of 793.82 g/mol. Its IUPAC name is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide
• PubChem CID: 66993851
• Molecular Formula: C41H64BN7O8
• Molecular Weight: 793.82 g/mol
• Exact Mass: 793.49
• IUPAC Name: N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CCCCCCCCCCCN1C(=O)c2ccccc2C1=O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C41H64BN7O8/c1-27(2)24-34(42-56-33-26-28-25-32(40(28,3)4)41(33,5)57-42)46-36(51)31(20-17-22-44-39(43)47-49(54)55)45-35(50)21-13-11-9-7-6-8-10-12-16-23-48-37(52)29-18-14-15-19-30(29)38(48)53/h14-15,18-19,27-28,31-34H,6-13,16-17,20-26H2,1-5H3,(H,45,50)(H,46,51)(H3,43,44,47)/t28-,31-,32-,33+,34-,41-/m0/s1
• InChIKey: RXKJZXJHEFUWSQ-MPZVBNDGSA-N
• XLogP: 5.34
• TPSA: 207.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.82
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide?

The IUPAC name of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide (CID 66993851) is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide.

What is the SMILES notation for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide?

The canonical SMILES for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CCCCCCCCCCCN1C(=O)c2ccccc2C1=O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide?

The InChIKey is RXKJZXJHEFUWSQ-MPZVBNDGSA-N. The full InChI is InChI=1S/C41H64BN7O8/c1-27(2)24-34(42-56-33-26-28-25-32(40(28,3)4)41(33,5)57-42)46-36(51)31(20-17-22-44-39(43)47-49(54)55)45-35(50)21-13-11-9-7-6-8-10-12-16-23-48-37(52)29-18-14-15-19-30(29)38(48)53/h14-15,18-19,27-28,31-34H,6-13,16-17,20-26H2,1-5H3,(H,45,50)(H,46,51)(H3,43,44,47)/t28-,31-,32-,33+,34-,41-/m0/s1.

What are the key properties of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide?

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide has a molecular weight of 793.82 g/mol, XLogP of 5.34, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(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]amino]-1-oxopentan-2-yl]-12-(1,3-dioxoisoindol-2-yl)dodecanamide is sourced from PubChem (CID 66993851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).