(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-[[(2S)-2-phenylpropanoyl]amino]pentanamide

C30H47BN6O6 — CID 66741495

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-[[(2S)-2-phenylpropanoyl]amino]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-[[(2S)-2-phenylpropanoyl]amino]pentanamide (PubChem CID 66741495) has the molecular formula C30H47BN6O6 and a molecular weight of 598.55 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-[[(2S)-2-phenylpropanoyl]amino]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-[[(2S)-2-phenylpropanoyl]amino]pentanamide
• PubChem CID: 66741495
• Molecular Formula: C30H47BN6O6
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.37
• 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-[[(2S)-2-phenylpropanoyl]amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](C)c1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C30H47BN6O6/c1-18(2)15-25(31-42-24-17-21-16-23(29(21,4)5)30(24,6)43-31)35-27(39)22(13-10-14-33-28(32)36-37(40)41)34-26(38)19(3)20-11-8-7-9-12-20/h7-9,11-12,18-19,21-25H,10,13-17H2,1-6H3,(H,34,38)(H,35,39)(H3,32,33,36)/t19-,21-,22-,23-,24+,25-,30-/m0/s1
• InChIKey: WMZKTGLIXUMATC-TUHPWLTASA-N
• XLogP: 2.95
• TPSA: 170.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
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-[[(2S)-2-phenylpropanoyl]amino]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-[[(2S)-2-phenylpropanoyl]amino]pentanamide (CID 66741495) 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-[[(2S)-2-phenylpropanoyl]amino]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-[[(2S)-2-phenylpropanoyl]amino]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-[[(2S)-2-phenylpropanoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](C)c1ccccc1)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-[[(2S)-2-phenylpropanoyl]amino]pentanamide?

The InChIKey is WMZKTGLIXUMATC-TUHPWLTASA-N. The full InChI is InChI=1S/C30H47BN6O6/c1-18(2)15-25(31-42-24-17-21-16-23(29(21,4)5)30(24,6)43-31)35-27(39)22(13-10-14-33-28(32)36-37(40)41)34-26(38)19(3)20-11-8-7-9-12-20/h7-9,11-12,18-19,21-25H,10,13-17H2,1-6H3,(H,34,38)(H,35,39)(H3,32,33,36)/t19-,21-,22-,23-,24+,25-,30-/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-[[(2S)-2-phenylpropanoyl]amino]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-[[(2S)-2-phenylpropanoyl]amino]pentanamide has a molecular weight of 598.55 g/mol, XLogP of 2.95, 13 rotatable bonds, 4 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-[[(2S)-2-phenylpropanoyl]amino]pentanamide is sourced from PubChem (CID 66741495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).