(2S)-4-[[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-ylmethylamino)pentanamide

C32H47BN6O5 — CID 68534408

About (2S)-4-[[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-ylmethylamino)pentanamide

(2S)-4-[[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-ylmethylamino)pentanamide (PubChem CID 68534408) has the molecular formula C32H47BN6O5 and a molecular weight of 606.58 g/mol. Its IUPAC name is (2S)-4-[[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-ylmethylamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-4-[[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-ylmethylamino)pentanamide
• PubChem CID: 68534408
• Molecular Formula: C32H47BN6O5
• Molecular Weight: 606.58 g/mol
• Exact Mass: 606.37
• IUPAC Name: (2S)-4-[[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-ylmethylamino)pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(C)/N=C(\N)N[N+](=O)[O-])NCc1ccc2ccccc2c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C32H47BN6O5/c1-19(2)13-28(33-43-27-17-24-16-26(31(24,4)5)32(27,6)44-33)37-29(40)25(14-20(3)36-30(34)38-39(41)42)35-18-21-11-12-22-9-7-8-10-23(22)15-21/h7-12,15,19-20,24-28,35H,13-14,16-18H2,1-6H3,(H,37,40)(H3,34,36,38)/t20?,24-,25-,26-,27+,28-,32-/m0/s1
• InChIKey: BLNITKZPTMNSFA-NXKCUTGUSA-N
• XLogP: 3.97
• TPSA: 153.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.58
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[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-ylmethylamino)pentanamide?

The IUPAC name of (2S)-4-[[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-ylmethylamino)pentanamide (CID 68534408) is (2S)-4-[[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-ylmethylamino)pentanamide.

What is the SMILES notation for (2S)-4-[[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-ylmethylamino)pentanamide?

The canonical SMILES for (2S)-4-[[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-ylmethylamino)pentanamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)/N=C(\N)N[N+](=O)[O-])NCc1ccc2ccccc2c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2S)-4-[[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-ylmethylamino)pentanamide?

The InChIKey is BLNITKZPTMNSFA-NXKCUTGUSA-N. The full InChI is InChI=1S/C32H47BN6O5/c1-19(2)13-28(33-43-27-17-24-16-26(31(24,4)5)32(27,6)44-33)37-29(40)25(14-20(3)36-30(34)38-39(41)42)35-18-21-11-12-22-9-7-8-10-23(22)15-21/h7-12,15,19-20,24-28,35H,13-14,16-18H2,1-6H3,(H,37,40)(H3,34,36,38)/t20?,24-,25-,26-,27+,28-,32-/m0/s1.

What are the key properties of (2S)-4-[[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-ylmethylamino)pentanamide?

(2S)-4-[[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-ylmethylamino)pentanamide has a molecular weight of 606.58 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[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-ylmethylamino)pentanamide is sourced from PubChem (CID 68534408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).