[(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] 3-(pent-4-ynoylamino)propanoate

C48H67IN6O9 — CID 134212962

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] 3-(pent-4-ynoylamino)propanoate

[(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] 3-(pent-4-ynoylamino)propanoate (PubChem CID 134212962) has the molecular formula C48H67IN6O9 and a molecular weight of 999.00 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] 3-(pent-4-ynoylamino)propanoate.

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] 3-(pent-4-ynoylamino)propanoate
• PubChem CID: 134212962
• Molecular Formula: C48H67IN6O9
• Molecular Weight: 999.00 g/mol
• Exact Mass: 998.40
• 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] 3-(pent-4-ynoylamino)propanoate
• SMILES: C#CCCC(=O)NCCC(=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/C48H67IN6O9/c1-7-8-19-41(56)50-23-22-43(58)64-48(6,32-49)44(59)38(28-33(2)3)52-47(62)40(30-36-17-13-10-14-18-36)54-46(61)39(29-34(4)5)53-45(60)37(21-20-35-15-11-9-12-16-35)51-42(57)31-55-24-26-63-27-25-55/h1,9-18,33-34,37-40H,8,19-32H2,2-6H3,(H,50,56)(H,51,57)(H,52,62)(H,53,60)(H,54,61)/t37-,38-,39-,40-,48?/m0/s1
• InChIKey: AQWOUFFKPGLIBX-FNXLFUGJSA-N
• XLogP: 3.45
• TPSA: 201.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	999.00
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	5
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 [(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] 3-(pent-4-ynoylamino)propanoate?

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] 3-(pent-4-ynoylamino)propanoate (CID 134212962) 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] 3-(pent-4-ynoylamino)propanoate.

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] 3-(pent-4-ynoylamino)propanoate?

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] 3-(pent-4-ynoylamino)propanoate is C#CCCC(=O)NCCC(=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] 3-(pent-4-ynoylamino)propanoate?

The InChIKey is AQWOUFFKPGLIBX-FNXLFUGJSA-N. The full InChI is InChI=1S/C48H67IN6O9/c1-7-8-19-41(56)50-23-22-43(58)64-48(6,32-49)44(59)38(28-33(2)3)52-47(62)40(30-36-17-13-10-14-18-36)54-46(61)39(29-34(4)5)53-45(60)37(21-20-35-15-11-9-12-16-35)51-42(57)31-55-24-26-63-27-25-55/h1,9-18,33-34,37-40H,8,19-32H2,2-6H3,(H,50,56)(H,51,57)(H,52,62)(H,53,60)(H,54,61)/t37-,38-,39-,40-,48?/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] 3-(pent-4-ynoylamino)propanoate?

[(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] 3-(pent-4-ynoylamino)propanoate has a molecular weight of 999.00 g/mol, XLogP of 3.45, 27 rotatable bonds, 5 hydrogen bond donors, and 10 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] 3-(pent-4-ynoylamino)propanoate is sourced from PubChem (CID 134212962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).