[(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate

C51H56ClIN8O9S — CID 102016026

About [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate

[(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate (PubChem CID 102016026) has the molecular formula C51H56ClIN8O9S and a molecular weight of 1119.48 g/mol. Its IUPAC name is [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate
• PubChem CID: 102016026
• Molecular Formula: C51H56ClIN8O9S
• Molecular Weight: 1119.48 g/mol
• Exact Mass: 1118.26
• IUPAC Name: [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate
• SMILES: C=CC(=O)NN[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)NCC(=O)N[C@@H](CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)C(=O)NCc1cccc(I)c1
• InChI: InChI=1S/C51H56ClIN8O9S/c1-6-44(62)60-59-41(25-16-26-55-50(54)61-71(67,68)47-32(2)27-43(69-5)33(3)34(47)4)48(65)57-31-45(63)58-42(49(66)56-30-35-17-15-22-38(53)28-35)29-46(64)70-51(36-18-9-7-10-19-36,37-20-11-8-12-21-37)39-23-13-14-24-40(39)52/h6-15,17-24,27-28,41-42,59H,1,16,25-26,29-31H2,2-5H3,(H,56,66)(H,57,65)(H,58,63)(H,60,62)(H3,54,55,61)/t41-,42-/m0/s1
• InChIKey: HYOHBFJITDHNCM-COCZKOEFSA-N
• XLogP: 5.27
• TPSA: 248.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1119.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate?

The IUPAC name of [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate (CID 102016026) is [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate.

What is the SMILES notation for [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate?

The canonical SMILES for [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate is C=CC(=O)NN[C@@H](CCC/N=C(\N)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C)C(=O)NCC(=O)N[C@@H](CC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1Cl)C(=O)NCc1cccc(I)c1.

What is the InChIKey of [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate?

The InChIKey is HYOHBFJITDHNCM-COCZKOEFSA-N. The full InChI is InChI=1S/C51H56ClIN8O9S/c1-6-44(62)60-59-41(25-16-26-55-50(54)61-71(67,68)47-32(2)27-43(69-5)33(3)34(47)4)48(65)57-31-45(63)58-42(49(66)56-30-35-17-15-22-38(53)28-35)29-46(64)70-51(36-18-9-7-10-19-36,37-20-11-8-12-21-37)39-23-13-14-24-40(39)52/h6-15,17-24,27-28,41-42,59H,1,16,25-26,29-31H2,2-5H3,(H,56,66)(H,57,65)(H,58,63)(H,60,62)(H3,54,55,61)/t41-,42-/m0/s1.

What are the key properties of [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate?

[(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate has a molecular weight of 1119.48 g/mol, XLogP of 5.27, 23 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2-chlorophenyl)-diphenylmethyl] (3S)-3-[[2-[[(2S)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(2-prop-2-enoylhydrazinyl)pentanoyl]amino]acetyl]amino]-4-[(3-iodophenyl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 102016026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).