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

C45H62IN5O8 — CID 134212996

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

[(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate (PubChem CID 134212996) has the molecular formula C45H62IN5O8 and a molecular weight of 927.92 g/mol. Its IUPAC name is [(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate.

Molecular Properties

• Compound Name: [(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate
• PubChem CID: 134212996
• Molecular Formula: C45H62IN5O8
• Molecular Weight: 927.92 g/mol
• Exact Mass: 927.36
• IUPAC Name: [(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate
• SMILES: C#CCCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1
• InChI: InChI=1S/C45H62IN5O8/c1-7-8-19-40(53)59-45(6,30-46)41(54)36(26-31(2)3)48-44(57)38(28-34-17-13-10-14-18-34)50-43(56)37(27-32(4)5)49-42(55)35(21-20-33-15-11-9-12-16-33)47-39(52)29-51-22-24-58-25-23-51/h1,9-18,31-32,35-38H,8,19-30H2,2-6H3,(H,47,52)(H,48,57)(H,49,55)(H,50,56)/t35-,36-,37-,38-,45?/m0/s1
• InChIKey: AGPIWIGAAJWJLC-GHCZYRNDSA-N
• XLogP: 3.94
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	927.92
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate (CID 134212996) is [(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate.

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

The canonical SMILES for [(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate is C#CCCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1.

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

The InChIKey is AGPIWIGAAJWJLC-GHCZYRNDSA-N. The full InChI is InChI=1S/C45H62IN5O8/c1-7-8-19-40(53)59-45(6,30-46)41(54)36(26-31(2)3)48-44(57)38(28-34-17-13-10-14-18-34)50-43(56)37(27-32(4)5)49-42(55)35(21-20-33-15-11-9-12-16-33)47-39(52)29-51-22-24-58-25-23-51/h1,9-18,31-32,35-38H,8,19-30H2,2-6H3,(H,47,52)(H,48,57)(H,49,55)(H,50,56)/t35-,36-,37-,38-,45?/m0/s1.

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

[(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate has a molecular weight of 927.92 g/mol, XLogP of 3.94, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate is sourced from PubChem (CID 134212996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).