(2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide

C33H48BN5O5 — CID 123947710

About (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide

(2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide (PubChem CID 123947710) has the molecular formula C33H48BN5O5 and a molecular weight of 605.59 g/mol. Its IUPAC name is (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide.

Molecular Properties

• Compound Name: (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide
• PubChem CID: 123947710
• Molecular Formula: C33H48BN5O5
• Molecular Weight: 605.59 g/mol
• Exact Mass: 605.37
• IUPAC Name: (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CCc1ccc2ccccc2c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C33H48BN5O5/c1-21(2)17-29(34-43-28-20-26-19-27(32(26,3)4)33(28,5)44-34)37-30(40)24(11-8-16-36-31(35)38-39(41)42)15-13-22-12-14-23-9-6-7-10-25(23)18-22/h6-7,9-10,12,14,18,21,24,26-29H,8,11,13,15-17,19-20H2,1-5H3,(H,37,40)(H3,35,36,38)/t24-,26+,27+,28-,29+,33+/m1/s1
• InChIKey: UFRIYYRCBGEIOY-HCZVRZFPSA-N
• XLogP: 5.06
• TPSA: 141.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.59
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide?

The IUPAC name of (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide (CID 123947710) is (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide.

What is the SMILES notation for (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide?

The canonical SMILES for (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CCc1ccc2ccccc2c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide?

The InChIKey is UFRIYYRCBGEIOY-HCZVRZFPSA-N. The full InChI is InChI=1S/C33H48BN5O5/c1-21(2)17-29(34-43-28-20-26-19-27(32(26,3)4)33(28,5)44-34)37-30(40)24(11-8-16-36-31(35)38-39(41)42)15-13-22-12-14-23-9-6-7-10-25(23)18-22/h6-7,9-10,12,14,18,21,24,26-29H,8,11,13,15-17,19-20H2,1-5H3,(H,37,40)(H3,35,36,38)/t24-,26+,27+,28-,29+,33+/m1/s1.

What are the key properties of (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide?

(2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide has a molecular weight of 605.59 g/mol, XLogP of 5.06, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[amino(nitramido)methylidene]amino]-N-[(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]-2-(2-naphthalen-2-ylethyl)pentanamide is sourced from PubChem (CID 123947710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).