(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-thiophen-2-ylsulfonylacetyl)amino]pentanamide

C27H43BN6O8S2 — CID 66741597

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-thiophen-2-ylsulfonylacetyl)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-[(2-thiophen-2-ylsulfonylacetyl)amino]pentanamide (PubChem CID 66741597) has the molecular formula C27H43BN6O8S2 and a molecular weight of 654.62 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-thiophen-2-ylsulfonylacetyl)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-[(2-thiophen-2-ylsulfonylacetyl)amino]pentanamide
• PubChem CID: 66741597
• Molecular Formula: C27H43BN6O8S2
• Molecular Weight: 654.62 g/mol
• Exact Mass: 654.27
• 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-thiophen-2-ylsulfonylacetyl)amino]pentanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CS(=O)(=O)c1cccs1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C27H43BN6O8S2/c1-16(2)12-21(28-41-20-14-17-13-19(26(17,3)4)27(20,5)42-28)32-24(36)18(8-6-10-30-25(29)33-34(37)38)31-22(35)15-44(39,40)23-9-7-11-43-23/h7,9,11,16-21H,6,8,10,12-15H2,1-5H3,(H,31,35)(H,32,36)(H3,29,30,33)/t17-,18-,19-,20+,21-,27-/m0/s1
• InChIKey: SWIUMOSCYSSVHA-IBLPOBTDSA-N
• XLogP: 1.68
• TPSA: 204.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.62
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-thiophen-2-ylsulfonylacetyl)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-[(2-thiophen-2-ylsulfonylacetyl)amino]pentanamide (CID 66741597) 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-thiophen-2-ylsulfonylacetyl)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-[(2-thiophen-2-ylsulfonylacetyl)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-[(2-thiophen-2-ylsulfonylacetyl)amino]pentanamide is CC(C)C[C@H](NC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)CS(=O)(=O)c1cccs1)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-thiophen-2-ylsulfonylacetyl)amino]pentanamide?

The InChIKey is SWIUMOSCYSSVHA-IBLPOBTDSA-N. The full InChI is InChI=1S/C27H43BN6O8S2/c1-16(2)12-21(28-41-20-14-17-13-19(26(17,3)4)27(20,5)42-28)32-24(36)18(8-6-10-30-25(29)33-34(37)38)31-22(35)15-44(39,40)23-9-7-11-43-23/h7,9,11,16-21H,6,8,10,12-15H2,1-5H3,(H,31,35)(H,32,36)(H3,29,30,33)/t17-,18-,19-,20+,21-,27-/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-[(2-thiophen-2-ylsulfonylacetyl)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-[(2-thiophen-2-ylsulfonylacetyl)amino]pentanamide has a molecular weight of 654.62 g/mol, XLogP of 1.68, 14 rotatable bonds, 4 hydrogen bond donors, and 10 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-thiophen-2-ylsulfonylacetyl)amino]pentanamide is sourced from PubChem (CID 66741597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).