(2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide

C34H50BN5O4S — CID 90088202

About (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide

(2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide (PubChem CID 90088202) has the molecular formula C34H50BN5O4S and a molecular weight of 635.68 g/mol. Its IUPAC name is (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide
• PubChem CID: 90088202
• Molecular Formula: C34H50BN5O4S
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.37
• IUPAC Name: (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide
• SMILES: C/N=C(\N)NCCC[C@H](NC(=O)CSc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
• InChI: InChI=1S/C34H50BN5O4S/c1-21(2)16-29(35-43-28-19-24-18-27(33(24,3)4)34(28,5)44-35)40-31(42)26(12-9-15-38-32(36)37-6)39-30(41)20-45-25-14-13-22-10-7-8-11-23(22)17-25/h7-8,10-11,13-14,17,21,24,26-29H,9,12,15-16,18-20H2,1-6H3,(H,39,41)(H,40,42)(H3,36,37,38)/t24-,26-,27-,28+,29-,34-/m0/s1
• InChIKey: LTDZDRPSYPYUOF-RUPXLHCRSA-N
• XLogP: 4.53
• TPSA: 127.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide?

The IUPAC name of (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide (CID 90088202) is (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide.

What is the SMILES notation for (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide?

The canonical SMILES for (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide is C/N=C(\N)NCCC[C@H](NC(=O)CSc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.

What is the InChIKey of (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide?

The InChIKey is LTDZDRPSYPYUOF-RUPXLHCRSA-N. The full InChI is InChI=1S/C34H50BN5O4S/c1-21(2)16-29(35-43-28-19-24-18-27(33(24,3)4)34(28,5)44-35)40-31(42)26(12-9-15-38-32(36)37-6)39-30(41)20-45-25-14-13-22-10-7-8-11-23(22)17-25/h7-8,10-11,13-14,17,21,24,26-29H,9,12,15-16,18-20H2,1-6H3,(H,39,41)(H,40,42)(H3,36,37,38)/t24-,26-,27-,28+,29-,34-/m0/s1.

What are the key properties of (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide?

(2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide has a molecular weight of 635.68 g/mol, XLogP of 4.53, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[(N'-methylcarbamimidoyl)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-naphthalen-2-ylsulfanylacetyl)amino]pentanamide is sourced from PubChem (CID 90088202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).