(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-(1-benzylimidazol-4-yl)propanamide

C32H42N8O5S2 — CID 11039711

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-(1-benzylimidazol-4-yl)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-(1-benzylimidazol-4-yl)propanamide (PubChem CID 11039711) has the molecular formula C32H42N8O5S2 and a molecular weight of 682.87 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-(1-benzylimidazol-4-yl)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-(1-benzylimidazol-4-yl)propanamide
• PubChem CID: 11039711
• Molecular Formula: C32H42N8O5S2
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.27
• 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-(1-benzylimidazol-4-yl)propanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C(O)c2nccs2)c(C)c1C
• InChI: InChI=1S/C32H42N8O5S2/c1-20-15-27(45-4)21(2)22(3)29(20)47(43,44)39-32(34)36-12-8-11-26(28(41)31-35-13-14-46-31)38-30(42)25(33)16-24-18-40(19-37-24)17-23-9-6-5-7-10-23/h5-7,9-10,13-15,18-19,25-26,28,41H,8,11-12,16-17,33H2,1-4H3,(H,38,42)(H3,34,36,39)/t25-,26-,28?/m0/s1
• InChIKey: DHCPBGFKQKSAQR-QIELNMHASA-N
• XLogP: 2.48
• TPSA: 199.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-(1-benzylimidazol-4-yl)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-(1-benzylimidazol-4-yl)propanamide (CID 11039711) 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-(1-benzylimidazol-4-yl)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-(1-benzylimidazol-4-yl)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-(1-benzylimidazol-4-yl)propanamide is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)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-(1-benzylimidazol-4-yl)propanamide?

The InChIKey is DHCPBGFKQKSAQR-QIELNMHASA-N. The full InChI is InChI=1S/C32H42N8O5S2/c1-20-15-27(45-4)21(2)22(3)29(20)47(43,44)39-32(34)36-12-8-11-26(28(41)31-35-13-14-46-31)38-30(42)25(33)16-24-18-40(19-37-24)17-23-9-6-5-7-10-23/h5-7,9-10,13-15,18-19,25-26,28,41H,8,11-12,16-17,33H2,1-4H3,(H,38,42)(H3,34,36,39)/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-(1-benzylimidazol-4-yl)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-(1-benzylimidazol-4-yl)propanamide has a molecular weight of 682.87 g/mol, XLogP of 2.48, 15 rotatable bonds, 5 hydrogen bond donors, and 11 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-(1-benzylimidazol-4-yl)propanamide is sourced from PubChem (CID 11039711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).