(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-naphthalen-2-ylpropanamide

C32H40N6O5S2 — CID 11734957

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-naphthalen-2-ylpropanamide

(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-naphthalen-2-ylpropanamide (PubChem CID 11734957) has the molecular formula C32H40N6O5S2 and a molecular weight of 652.84 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-naphthalen-2-ylpropanamide.

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-naphthalen-2-ylpropanamide
• PubChem CID: 11734957
• Molecular Formula: C32H40N6O5S2
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.25
• 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-naphthalen-2-ylpropanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)C(O)c2nccs2)c(C)c1C
• InChI: InChI=1S/C32H40N6O5S2/c1-19-16-27(43-4)20(2)21(3)29(19)45(41,42)38-32(34)36-13-7-10-26(28(39)31-35-14-15-44-31)37-30(40)25(33)18-22-11-12-23-8-5-6-9-24(23)17-22/h5-6,8-9,11-12,14-17,25-26,28,39H,7,10,13,18,33H2,1-4H3,(H,37,40)(H3,34,36,38)/t25-,26-,28?/m0/s1
• InChIKey: CSUFYMPMOMTWBS-QIELNMHASA-N
• XLogP: 3.39
• TPSA: 182.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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-naphthalen-2-ylpropanamide?

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-naphthalen-2-ylpropanamide (CID 11734957) 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-naphthalen-2-ylpropanamide.

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-naphthalen-2-ylpropanamide?

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-naphthalen-2-ylpropanamide is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)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-naphthalen-2-ylpropanamide?

The InChIKey is CSUFYMPMOMTWBS-QIELNMHASA-N. The full InChI is InChI=1S/C32H40N6O5S2/c1-19-16-27(43-4)20(2)21(3)29(19)45(41,42)38-32(34)36-13-7-10-26(28(39)31-35-14-15-44-31)37-30(40)25(33)18-22-11-12-23-8-5-6-9-24(23)17-22/h5-6,8-9,11-12,14-17,25-26,28,39H,7,10,13,18,33H2,1-4H3,(H,37,40)(H3,34,36,38)/t25-,26-,28?/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-naphthalen-2-ylpropanamide?

(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-naphthalen-2-ylpropanamide has a molecular weight of 652.84 g/mol, XLogP of 3.39, 13 rotatable bonds, 5 hydrogen bond donors, and 9 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-naphthalen-2-ylpropanamide is sourced from PubChem (CID 11734957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).