[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C45H66N6O10 — CID 174243150

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 174243150) has the molecular formula C45H66N6O10 and a molecular weight of 851.05 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 174243150
• Molecular Formula: C45H66N6O10
• Molecular Weight: 851.05 g/mol
• Exact Mass: 850.48
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CCOCCCC(C)Oc1ccc(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)N2C(=O)CC(CC)C2=O)cc1
• InChI: InChI=1S/C45H66N6O10/c1-9-32-26-37(52)51(42(32)56)36(25-30-17-21-34(22-18-30)61-29(5)13-12-24-59-10-2)40(54)50-38(28(3)4)41(55)49-35(14-11-23-47-44(46)58)39(53)48-33-19-15-31(16-20-33)27-60-43(57)45(6,7)8/h15-22,28-29,32,35-36,38H,9-14,23-27H2,1-8H3,(H,48,53)(H,49,55)(H,50,54)(H3,46,47,58)/t29?,32?,35-,36-,38-/m0/s1
• InChIKey: NGYVJJFBMCWLDF-KANMQVEESA-N
• XLogP: 4.77
• TPSA: 224.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	851.05
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 174243150) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CCOCCCC(C)Oc1ccc(C[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)C(C)(C)C)cc2)C(C)C)N2C(=O)CC(CC)C2=O)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is NGYVJJFBMCWLDF-KANMQVEESA-N. The full InChI is InChI=1S/C45H66N6O10/c1-9-32-26-37(52)51(42(32)56)36(25-30-17-21-34(22-18-30)61-29(5)13-12-24-59-10-2)40(54)50-38(28(3)4)41(55)49-35(14-11-23-47-44(46)58)39(53)48-33-19-15-31(16-20-33)27-60-43(57)45(6,7)8/h15-22,28-29,32,35-36,38H,9-14,23-27H2,1-8H3,(H,48,53)(H,49,55)(H,50,54)(H3,46,47,58)/t29?,32?,35-,36-,38-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 851.05 g/mol, XLogP of 4.77, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-3-[4-(5-ethoxypentan-2-yloxy)phenyl]-2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 174243150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).