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

C40H53IN6O10 — CID 154951279

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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 154951279) has the molecular formula C40H53IN6O10 and a molecular weight of 904.80 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 154951279
• Molecular Formula: C40H53IN6O10
• Molecular Weight: 904.80 g/mol
• Exact Mass: 904.29
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(CCOI)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)C=CC2=O)cc1
• InChI: InChI=1S/C40H53IN6O10/c1-24(2)34(46-36(51)31(47-32(48)17-18-33(47)49)22-26-11-15-29(16-12-26)57-25(3)19-21-56-41)37(52)45-30(8-7-20-43-39(42)54)35(50)44-28-13-9-27(10-14-28)23-55-38(53)40(4,5)6/h9-18,24-25,30-31,34H,7-8,19-23H2,1-6H3,(H,44,50)(H,45,52)(H,46,51)(H3,42,43,54)/t25?,30-,31-,34-/m0/s1
• InChIKey: XSBVRBKJQGEVEV-UGYCFJEESA-N
• XLogP: 3.85
• TPSA: 224.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	904.80
LogP ≤ 5	3.85
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': 'iodine', '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)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 154951279) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]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)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(CCOI)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)C=CC2=O)cc1.

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

The InChIKey is XSBVRBKJQGEVEV-UGYCFJEESA-N. The full InChI is InChI=1S/C40H53IN6O10/c1-24(2)34(46-36(51)31(47-32(48)17-18-33(47)49)22-26-11-15-29(16-12-26)57-25(3)19-21-56-41)37(52)45-30(8-7-20-43-39(42)54)35(50)44-28-13-9-27(10-14-28)23-55-38(53)40(4,5)6/h9-18,24-25,30-31,34H,7-8,19-23H2,1-6H3,(H,44,50)(H,45,52)(H,46,51)(H3,42,43,54)/t25?,30-,31-,34-/m0/s1.

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

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 904.80 g/mol, XLogP of 3.85, 21 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)-2-(2,5-dioxopyrrol-1-yl)-3-[4-(4-iodooxybutan-2-yloxy)phenyl]propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 154951279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).