2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

C27H46N6O5S — CID 67701146

About 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide

2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 67701146) has the molecular formula C27H46N6O5S and a molecular weight of 566.77 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 67701146
• Molecular Formula: C27H46N6O5S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.33
• IUPAC Name: 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: Cc1ccc(S(=O)(=O)C(O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)C(N)CCCN=C(N)N)C(C)C)cc1
• InChI: InChI=1S/C27H46N6O5S/c1-17(2)23(33-24(34)21(28)10-7-15-31-27(29)30)25(35)32-22(16-19-8-5-4-6-9-19)26(36)39(37,38)20-13-11-18(3)12-14-20/h11-14,17,19,21-23,26,36H,4-10,15-16,28H2,1-3H3,(H,32,35)(H,33,34)(H4,29,30,31)/t21?,22-,23-,26?/m0/s1
• InChIKey: AFGZGOPBAGQZNF-ZQFKLAOWSA-N
• XLogP: 1.06
• TPSA: 202.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 67701146) is 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is Cc1ccc(S(=O)(=O)C(O)[C@H](CC2CCCCC2)NC(=O)[C@@H](NC(=O)C(N)CCCN=C(N)N)C(C)C)cc1.

What is the InChIKey of 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is AFGZGOPBAGQZNF-ZQFKLAOWSA-N. The full InChI is InChI=1S/C27H46N6O5S/c1-17(2)23(33-24(34)21(28)10-7-15-31-27(29)30)25(35)32-22(16-19-8-5-4-6-9-19)26(36)39(37,38)20-13-11-18(3)12-14-20/h11-14,17,19,21-23,26,36H,4-10,15-16,28H2,1-3H3,(H,32,35)(H,33,34)(H4,29,30,31)/t21?,22-,23-,26?/m0/s1.

What are the key properties of 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide?

2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 566.77 g/mol, XLogP of 1.06, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2S)-1-[[(2S)-3-cyclohexyl-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 67701146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).