[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

C35H43N5O8S — CID 87781338

About [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid

[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (PubChem CID 87781338) has the molecular formula C35H43N5O8S and a molecular weight of 693.82 g/mol. Its IUPAC name is [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• PubChem CID: 87781338
• Molecular Formula: C35H43N5O8S
• Molecular Weight: 693.82 g/mol
• Exact Mass: 693.28
• IUPAC Name: [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
• SMILES: CC(C)(CCCCC/N=C(\NC#N)Oc1ccccc1)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C35H43N5O8S/c1-35(2,18-10-5-11-19-37-33(38-24-36)48-27-14-8-4-9-15-27)23-40(49(44,45)28-16-17-31-32(21-28)47-25-46-31)22-30(41)29(39-34(42)43)20-26-12-6-3-7-13-26/h3-4,6-9,12-17,21,29-30,39,41H,5,10-11,18-20,22-23,25H2,1-2H3,(H,37,38)(H,42,43)/t29-,30-/m0/s1
• InChIKey: BWGKPAZIXRFDFN-KYJUHHDHSA-N
• XLogP: 4.74
• TPSA: 182.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.82
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The IUPAC name of [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid (CID 87781338) is [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The canonical SMILES for [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is CC(C)(CCCCC/N=C(\NC#N)Oc1ccccc1)CN(C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O)S(=O)(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

The InChIKey is BWGKPAZIXRFDFN-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H43N5O8S/c1-35(2,18-10-5-11-19-37-33(38-24-36)48-27-14-8-4-9-15-27)23-40(49(44,45)28-16-17-31-32(21-28)47-25-46-31)22-30(41)29(39-34(42)43)20-26-12-6-3-7-13-26/h3-4,6-9,12-17,21,29-30,39,41H,5,10-11,18-20,22-23,25H2,1-2H3,(H,37,38)(H,42,43)/t29-,30-/m0/s1.

What are the key properties of [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid?

[(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 693.82 g/mol, XLogP of 4.74, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-4-[1,3-benzodioxol-5-ylsulfonyl-[7-[[(cyanoamino)-phenoxymethylidene]amino]-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87781338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).