(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide

C31H48BN5O7S — CID 58301748

About (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide

(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide (PubChem CID 58301748) has the molecular formula C31H48BN5O7S and a molecular weight of 645.63 g/mol. Its IUPAC name is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide.

Molecular Properties

• Compound Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide
• PubChem CID: 58301748
• Molecular Formula: C31H48BN5O7S
• Molecular Weight: 645.63 g/mol
• Exact Mass: 645.34
• IUPAC Name: (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)CCCC(=O)c1cccs1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C31H48BN5O7S/c1-19(2)15-27(32-43-26-18-21-17-25(30(21,3)4)31(26,5)44-32)35-28(40)20(9-7-13-34-29(33)36-37(41)42)16-22(38)10-6-11-23(39)24-12-8-14-45-24/h8,12,14,19-21,25-27H,6-7,9-11,13,15-18H2,1-5H3,(H,35,40)(H3,33,34,36)/t20-,21-,25-,26-,27+,31+/m1/s1
• InChIKey: NTQGHUDMIKJURS-RMKSDIFASA-N
• XLogP: 4.35
• TPSA: 175.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.63
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide?

The IUPAC name of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide (CID 58301748) is (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide.

What is the SMILES notation for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide?

The canonical SMILES for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])CC(=O)CCCC(=O)c1cccs1)B1O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide?

The InChIKey is NTQGHUDMIKJURS-RMKSDIFASA-N. The full InChI is InChI=1S/C31H48BN5O7S/c1-19(2)15-27(32-43-26-18-21-17-25(30(21,3)4)31(26,5)44-32)35-28(40)20(9-7-13-34-29(33)36-37(41)42)16-22(38)10-6-11-23(39)24-12-8-14-45-24/h8,12,14,19-21,25-27H,6-7,9-11,13,15-18H2,1-5H3,(H,35,40)(H3,33,34,36)/t20-,21-,25-,26-,27+,31+/m1/s1.

What are the key properties of (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide?

(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide has a molecular weight of 645.63 g/mol, XLogP of 4.35, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-N-[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4,8-dioxo-8-thiophen-2-yloctanamide is sourced from PubChem (CID 58301748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).