[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate

C52H65N13O11 — CID 156743364

About [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate (PubChem CID 156743364) has the molecular formula C52H65N13O11 and a molecular weight of 1048.17 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate
• PubChem CID: 156743364
• Molecular Formula: C52H65N13O11
• Molecular Weight: 1048.17 g/mol
• Exact Mass: 1047.49
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate
• SMILES: CC(COc1cccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)c1)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C52H65N13O11/c1-32(2)45(63-42(66)12-5-4-6-22-65-43(67)17-18-44(65)68)49(70)61-38(11-8-20-56-51(54)72)48(69)59-36-15-13-34(14-16-36)31-76-52(73)58-33(3)30-75-37-10-7-9-35(27-37)39-29-57-47(53)46(60-39)50(71)62-40-28-55-21-19-41(40)64-23-25-74-26-24-64/h7,9-10,13-19,21,27-29,32-33,38,45H,4-6,8,11-12,20,22-26,30-31H2,1-3H3,(H2,53,57)(H,58,73)(H,59,69)(H,61,70)(H,62,71)(H,63,66)(H3,54,56,72)/t33?,38-,45-/m0/s1
• InChIKey: AKTQNQUSCSSFIU-VRZHRGJJSA-N
• XLogP: 3.40
• TPSA: 333.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.17
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate (CID 156743364) is [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate is CC(COc1cccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)c1)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate?

The InChIKey is AKTQNQUSCSSFIU-VRZHRGJJSA-N. The full InChI is InChI=1S/C52H65N13O11/c1-32(2)45(63-42(66)12-5-4-6-22-65-43(67)17-18-44(65)68)49(70)61-38(11-8-20-56-51(54)72)48(69)59-36-15-13-34(14-16-36)31-76-52(73)58-33(3)30-75-37-10-7-9-35(27-37)39-29-57-47(53)46(60-39)50(71)62-40-28-55-21-19-41(40)64-23-25-74-26-24-64/h7,9-10,13-19,21,27-29,32-33,38,45H,4-6,8,11-12,20,22-26,30-31H2,1-3H3,(H2,53,57)(H,58,73)(H,59,69)(H,61,70)(H,62,71)(H,63,66)(H3,54,56,72)/t33?,38-,45-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate has a molecular weight of 1048.17 g/mol, XLogP of 3.40, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[3-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]propan-2-yl]carbamate is sourced from PubChem (CID 156743364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).