[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate

C50H67N11O11 — CID 171827897

About [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate (PubChem CID 171827897) has the molecular formula C50H67N11O11 and a molecular weight of 998.15 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate
• PubChem CID: 171827897
• Molecular Formula: C50H67N11O11
• Molecular Weight: 998.15 g/mol
• Exact Mass: 997.50
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate
• SMILES: NCCCCCCCNc1cccc2c1CN(C1CCC(=O)N(CNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(C(=O)NCCCCCN5C(=O)C=CC5=O)CCC4)cc3)C1=O)C2=O
• InChI: InChI=1S/C50H67N11O11/c51-25-5-2-1-3-6-26-53-37-13-9-12-35-36(37)30-60(44(35)66)39-19-20-42(64)61(45(39)67)32-56-49(71)72-31-33-15-17-34(18-16-33)57-43(65)38(14-10-28-55-48(52)70)58-47(69)50(23-11-24-50)46(68)54-27-7-4-8-29-59-40(62)21-22-41(59)63/h9,12-13,15-18,21-22,38-39,53H,1-8,10-11,14,19-20,23-32,51H2,(H,54,68)(H,56,71)(H,57,65)(H,58,69)(H3,52,55,70)/t38-,39?/m0/s1
• InChIKey: XLCDNWSQGXNTFW-SQTCDLSVSA-N
• XLogP: 2.62
• TPSA: 313.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.15
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate (CID 171827897) is [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate is NCCCCCCCNc1cccc2c1CN(C1CCC(=O)N(CNC(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C4(C(=O)NCCCCCN5C(=O)C=CC5=O)CCC4)cc3)C1=O)C2=O.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate?

The InChIKey is XLCDNWSQGXNTFW-SQTCDLSVSA-N. The full InChI is InChI=1S/C50H67N11O11/c51-25-5-2-1-3-6-26-53-37-13-9-12-35-36(37)30-60(44(35)66)39-19-20-42(64)61(45(39)67)32-56-49(71)72-31-33-15-17-34(18-16-33)57-43(65)38(14-10-28-55-48(52)70)58-47(69)50(23-11-24-50)46(68)54-27-7-4-8-29-59-40(62)21-22-41(59)63/h9,12-13,15-18,21-22,38-39,53H,1-8,10-11,14,19-20,23-32,51H2,(H,54,68)(H,56,71)(H,57,65)(H,58,69)(H3,52,55,70)/t38-,39?/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate has a molecular weight of 998.15 g/mol, XLogP of 2.62, 28 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[1-[5-(2,5-dioxopyrrol-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]pentanoyl]amino]phenyl]methyl N-[[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl]carbamate is sourced from PubChem (CID 171827897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).