N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide

C33H61BN6O6 — CID 11296707

About N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide (PubChem CID 11296707) has the molecular formula C33H61BN6O6 and a molecular weight of 648.70 g/mol. Its IUPAC name is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide
• PubChem CID: 11296707
• Molecular Formula: C33H61BN6O6
• Molecular Weight: 648.70 g/mol
• Exact Mass: 648.47
• IUPAC Name: N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C33H61BN6O6/c1-7-8-9-10-11-12-13-14-15-18-29(41)37-25(17-16-19-36-31(35)39-40(43)44)30(42)38-28(20-23(2)3)34-45-27-22-24-21-26(32(24,4)5)33(27,6)46-34/h23-28H,7-22H2,1-6H3,(H,37,41)(H,38,42)(H3,35,36,39)/t24-,25+,26-,27-,28+,33+/m1/s1
• InChIKey: ZVHBLKXSLLWWSS-QLRPDUJUSA-N
• XLogP: 5.07
• TPSA: 170.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide?

The IUPAC name of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide (CID 11296707) is N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide.

What is the SMILES notation for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide?

The canonical SMILES for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)N[C@@H](CC(C)C)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-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide?

The InChIKey is ZVHBLKXSLLWWSS-QLRPDUJUSA-N. The full InChI is InChI=1S/C33H61BN6O6/c1-7-8-9-10-11-12-13-14-15-18-29(41)37-25(17-16-19-36-31(35)39-40(43)44)30(42)38-28(20-23(2)3)34-45-27-22-24-21-26(32(24,4)5)33(27,6)46-34/h23-28H,7-22H2,1-6H3,(H,37,41)(H,38,42)(H3,35,36,39)/t24-,25+,26-,27-,28+,33+/m1/s1.

What are the key properties of N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide?

N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide has a molecular weight of 648.70 g/mol, XLogP of 5.07, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxopentan-2-yl]dodecanamide is sourced from PubChem (CID 11296707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).