tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate

C34H53BN6O8 — CID 58301806

About tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate

tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate (PubChem CID 58301806) has the molecular formula C34H53BN6O8 and a molecular weight of 684.64 g/mol. Its IUPAC name is tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate
• PubChem CID: 58301806
• Molecular Formula: C34H53BN6O8
• Molecular Weight: 684.64 g/mol
• Exact Mass: 684.40
• IUPAC Name: tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C34H53BN6O8/c1-20(2)15-28(35-48-27-19-23-18-26(33(23,6)7)34(27,8)49-35)39-29(43)22(12-10-14-37-30(36)40-41(45)46)17-25(42)21-11-9-13-24(16-21)38-31(44)47-32(3,4)5/h9,11,13,16,20,22-23,26-28H,10,12,14-15,17-19H2,1-8H3,(H,38,44)(H,39,43)(H3,36,37,40)/t22-,23-,26-,27-,28+,34+/m1/s1
• InChIKey: MYISOVBNSYVVNB-HIBAOKEHSA-N
• XLogP: 4.90
• TPSA: 196.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.64
LogP ≤ 5	4.90
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 tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate (CID 58301806) is tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate?

The InChIKey is MYISOVBNSYVVNB-HIBAOKEHSA-N. The full InChI is InChI=1S/C34H53BN6O8/c1-20(2)15-28(35-48-27-19-23-18-26(33(23,6)7)34(27,8)49-35)39-29(43)22(12-10-14-37-30(36)40-41(45)46)17-25(42)21-11-9-13-24(16-21)38-31(44)47-32(3,4)5/h9,11,13,16,20,22-23,26-28H,10,12,14-15,17-19H2,1-8H3,(H,38,44)(H,39,43)(H3,36,37,40)/t22-,23-,26-,27-,28+,34+/m1/s1.

What are the key properties of tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate?

tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate has a molecular weight of 684.64 g/mol, XLogP of 4.90, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[(3R)-6-[[amino(nitramido)methylidene]amino]-3-[[(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]carbamoyl]hexanoyl]phenyl]carbamate is sourced from PubChem (CID 58301806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).