tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate

C38H70BN7O8 — CID 66741462

About tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate

tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate (PubChem CID 66741462) has the molecular formula C38H70BN7O8 and a molecular weight of 763.83 g/mol. Its IUPAC name is tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate
• PubChem CID: 66741462
• Molecular Formula: C38H70BN7O8
• Molecular Weight: 763.83 g/mol
• Exact Mass: 763.54
• IUPAC Name: tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C38H70BN7O8/c1-26(2)23-31(39-53-30-25-27-24-29(37(27,6)7)38(30,8)54-39)44-33(48)28(19-18-22-41-34(40)45-46(50)51)43-32(47)20-16-14-12-10-9-11-13-15-17-21-42-35(49)52-36(3,4)5/h26-31H,9-25H2,1-8H3,(H,42,49)(H,43,47)(H,44,48)(H3,40,41,45)/t27-,28-,29-,30+,31-,38-/m0/s1
• InChIKey: HEPFEHNIUWQCCA-DTEZVBOGSA-N
• XLogP: 5.57
• TPSA: 208.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.83
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
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 tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate?

The IUPAC name of tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate (CID 66741462) is tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate.

What is the SMILES notation for tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate?

The canonical SMILES for tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate?

The InChIKey is HEPFEHNIUWQCCA-DTEZVBOGSA-N. The full InChI is InChI=1S/C38H70BN7O8/c1-26(2)23-31(39-53-30-25-27-24-29(37(27,6)7)38(30,8)54-39)44-33(48)28(19-18-22-41-34(40)45-46(50)51)43-32(47)20-16-14-12-10-9-11-13-15-17-21-42-35(49)52-36(3,4)5/h26-31H,9-25H2,1-8H3,(H,42,49)(H,43,47)(H,44,48)(H3,40,41,45)/t27-,28-,29-,30+,31-,38-/m0/s1.

What are the key properties of tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate?

tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate has a molecular weight of 763.83 g/mol, XLogP of 5.57, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[12-[[(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]amino]-12-oxododecyl]carbamate is sourced from PubChem (CID 66741462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).