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]piperidine-4-carboxamide;methane

C28H52BN7O6 — CID 158129513

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]piperidine-4-carboxamide;methane

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]piperidine-4-carboxamide;methane (PubChem CID 158129513) has the molecular formula C28H52BN7O6 and a molecular weight of 593.58 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]piperidine-4-carboxamide;methane.

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]piperidine-4-carboxamide;methane
• PubChem CID: 158129513
• Molecular Formula: C28H52BN7O6
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.41
• 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]piperidine-4-carboxamide;methane
• SMILES: C.CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C1CCNCC1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C27H48BN7O6.CH4/c1-16(2)13-22(28-40-21-15-18-14-20(26(18,3)4)27(21,5)41-28)33-24(37)19(7-6-10-31-25(29)34-35(38)39)32-23(36)17-8-11-30-12-9-17;/h16-22,30H,6-15H2,1-5H3,(H,32,36)(H,33,37)(H3,29,31,34);1H4/t18-,19-,20-,21+,22-,27-;/m0./s1
• InChIKey: FSPDMYIINIQPQD-AXTGLNPVSA-N
• XLogP: 1.78
• TPSA: 182.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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]piperidine-4-carboxamide;methane?

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]piperidine-4-carboxamide;methane (CID 158129513) 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]piperidine-4-carboxamide;methane.

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]piperidine-4-carboxamide;methane?

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]piperidine-4-carboxamide;methane is C.CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)C1CCNCC1)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]piperidine-4-carboxamide;methane?

The InChIKey is FSPDMYIINIQPQD-AXTGLNPVSA-N. The full InChI is InChI=1S/C27H48BN7O6.CH4/c1-16(2)13-22(28-40-21-15-18-14-20(26(18,3)4)27(21,5)41-28)33-24(37)19(7-6-10-31-25(29)34-35(38)39)32-23(36)17-8-11-30-12-9-17;/h16-22,30H,6-15H2,1-5H3,(H,32,36)(H,33,37)(H3,29,31,34);1H4/t18-,19-,20-,21+,22-,27-;/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]piperidine-4-carboxamide;methane?

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]piperidine-4-carboxamide;methane has a molecular weight of 593.58 g/mol, XLogP of 1.78, 12 rotatable bonds, 5 hydrogen bond donors, and 8 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]piperidine-4-carboxamide;methane is sourced from PubChem (CID 158129513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).