(4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate

C50H64IN5O9 — CID 134558002

About (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate

(4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate (PubChem CID 134558002) has the molecular formula C50H64IN5O9 and a molecular weight of 1005.99 g/mol. Its IUPAC name is (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate.

Molecular Properties

• Compound Name: (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate
• PubChem CID: 134558002
• Molecular Formula: C50H64IN5O9
• Molecular Weight: 1005.99 g/mol
• Exact Mass: 1005.37
• IUPAC Name: (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate
• SMILES: C#Cc1ccc(COC(=O)O[C@](C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN2CCOCC2)cc1
• InChI: InChI=1S/C50H64IN5O9/c1-7-36-18-20-39(21-19-36)32-64-49(62)65-50(6,33-51)45(58)41(28-34(2)3)53-48(61)43(30-38-16-12-9-13-17-38)55-47(60)42(29-35(4)5)54-46(59)40(23-22-37-14-10-8-11-15-37)52-44(57)31-56-24-26-63-27-25-56/h1,8-21,34-35,40-43H,22-33H2,2-6H3,(H,52,57)(H,53,61)(H,54,59)(H,55,60)/t40-,41-,42?,43-,50+/m0/s1
• InChIKey: KEPNXVCRVVUNQY-FJMLSTCSSA-N
• XLogP: 5.32
• TPSA: 181.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.99
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate?

The IUPAC name of (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate (CID 134558002) is (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate.

What is the SMILES notation for (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate?

The canonical SMILES for (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate is C#Cc1ccc(COC(=O)O[C@](C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN2CCOCC2)cc1.

What is the InChIKey of (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate?

The InChIKey is KEPNXVCRVVUNQY-FJMLSTCSSA-N. The full InChI is InChI=1S/C50H64IN5O9/c1-7-36-18-20-39(21-19-36)32-64-49(62)65-50(6,33-51)45(58)41(28-34(2)3)53-48(61)43(30-38-16-12-9-13-17-38)55-47(60)42(29-35(4)5)54-46(59)40(23-22-37-14-10-8-11-15-37)52-44(57)31-56-24-26-63-27-25-56/h1,8-21,34-35,40-43H,22-33H2,2-6H3,(H,52,57)(H,53,61)(H,54,59)(H,55,60)/t40-,41-,42?,43-,50+/m0/s1.

What are the key properties of (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate?

(4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate has a molecular weight of 1005.99 g/mol, XLogP of 5.32, 24 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethynylphenyl)methyl [(2S,4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] carbonate is sourced from PubChem (CID 134558002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).