(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-(naphthalen-2-ylcarbamoylamino)pentanamide

C32H46BN7O6 — CID 66742161

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-(naphthalen-2-ylcarbamoylamino)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-(naphthalen-2-ylcarbamoylamino)pentanamide (PubChem CID 66742161) has the molecular formula C32H46BN7O6 and a molecular weight of 635.58 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-(naphthalen-2-ylcarbamoylamino)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-(naphthalen-2-ylcarbamoylamino)pentanamide
• PubChem CID: 66742161
• Molecular Formula: C32H46BN7O6
• Molecular Weight: 635.58 g/mol
• Exact Mass: 635.36
• 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-(naphthalen-2-ylcarbamoylamino)pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)Nc1ccc2ccccc2c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C32H46BN7O6/c1-19(2)15-27(33-45-26-18-22-17-25(31(22,3)4)32(26,5)46-33)38-28(41)24(11-8-14-35-29(34)39-40(43)44)37-30(42)36-23-13-12-20-9-6-7-10-21(20)16-23/h6-7,9-10,12-13,16,19,22,24-27H,8,11,14-15,17-18H2,1-5H3,(H,38,41)(H3,34,35,39)(H2,36,37,42)/t22-,24-,25-,26+,27-,32-/m0/s1
• InChIKey: WPQFJCIKJNXUPZ-BPCUPOGRSA-N
• XLogP: 4.00
• TPSA: 182.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.58
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
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 (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-(naphthalen-2-ylcarbamoylamino)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-(naphthalen-2-ylcarbamoylamino)pentanamide (CID 66742161) 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-(naphthalen-2-ylcarbamoylamino)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-(naphthalen-2-ylcarbamoylamino)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-(naphthalen-2-ylcarbamoylamino)pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)Nc1ccc2ccccc2c1)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-(naphthalen-2-ylcarbamoylamino)pentanamide?

The InChIKey is WPQFJCIKJNXUPZ-BPCUPOGRSA-N. The full InChI is InChI=1S/C32H46BN7O6/c1-19(2)15-27(33-45-26-18-22-17-25(31(22,3)4)32(26,5)46-33)38-28(41)24(11-8-14-35-29(34)39-40(43)44)37-30(42)36-23-13-12-20-9-6-7-10-21(20)16-23/h6-7,9-10,12-13,16,19,22,24-27H,8,11,14-15,17-18H2,1-5H3,(H,38,41)(H3,34,35,39)(H2,36,37,42)/t22-,24-,25-,26+,27-,32-/m0/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-(naphthalen-2-ylcarbamoylamino)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-(naphthalen-2-ylcarbamoylamino)pentanamide has a molecular weight of 635.58 g/mol, XLogP of 4.00, 12 rotatable bonds, 5 hydrogen bond donors, and 7 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-(naphthalen-2-ylcarbamoylamino)pentanamide is sourced from PubChem (CID 66742161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).