(2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide

C29H37N7O5S2 — CID 11072247

About (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide

(2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide (PubChem CID 11072247) has the molecular formula C29H37N7O5S2 and a molecular weight of 627.79 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide
• PubChem CID: 11072247
• Molecular Formula: C29H37N7O5S2
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.23
• IUPAC Name: (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](N)Cc2ccc(C#N)cc2)C(O)c2nccs2)c(C)c1C
• InChI: InChI=1S/C29H37N7O5S2/c1-17-14-24(41-4)18(2)19(3)26(17)43(39,40)36-29(32)34-11-5-6-23(25(37)28-33-12-13-42-28)35-27(38)22(31)15-20-7-9-21(16-30)10-8-20/h7-10,12-14,22-23,25,37H,5-6,11,15,31H2,1-4H3,(H,35,38)(H3,32,34,36)/t22-,23-,25?/m0/s1
• InChIKey: RFPWDOMNPRRSDX-REQUTJCGSA-N
• XLogP: 2.11
• TPSA: 205.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide (CID 11072247) is (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](N)Cc2ccc(C#N)cc2)C(O)c2nccs2)c(C)c1C.

What is the InChIKey of (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide?

The InChIKey is RFPWDOMNPRRSDX-REQUTJCGSA-N. The full InChI is InChI=1S/C29H37N7O5S2/c1-17-14-24(41-4)18(2)19(3)26(17)43(39,40)36-29(32)34-11-5-6-23(25(37)28-33-12-13-42-28)35-27(38)22(31)15-20-7-9-21(16-30)10-8-20/h7-10,12-14,22-23,25,37H,5-6,11,15,31H2,1-4H3,(H,35,38)(H3,32,34,36)/t22-,23-,25?/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide?

(2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide has a molecular weight of 627.79 g/mol, XLogP of 2.11, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-hydroxy-1-(1,3-thiazol-2-yl)pentan-2-yl]-3-(4-cyanophenyl)propanamide is sourced from PubChem (CID 11072247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).