methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate

C55H68N12O13 — CID 167618118

About methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate

methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate (PubChem CID 167618118) has the molecular formula C55H68N12O13 and a molecular weight of 1105.22 g/mol. Its IUPAC name is methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate
• PubChem CID: 167618118
• Molecular Formula: C55H68N12O13
• Molecular Weight: 1105.22 g/mol
• Exact Mass: 1104.50
• IUPAC Name: methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate
• SMILES: COC(=O)[C@@H](CCOc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C55H68N12O13/c1-34(2)48(65-45(69)9-5-4-6-24-67-46(70)18-19-47(67)71)44(68)30-37(8-7-22-59-54(57)75)51(72)61-38-14-10-35(11-15-38)33-80-55(76)64-40(53(74)77-3)21-27-79-39-16-12-36(13-17-39)41-32-60-50(56)49(62-41)52(73)63-42-31-58-23-20-43(42)66-25-28-78-29-26-66/h10-20,23,31-32,34,37,40,48H,4-9,21-22,24-30,33H2,1-3H3,(H2,56,60)(H,61,72)(H,63,73)(H,64,76)(H,65,69)(H3,57,59,75)/t37-,40-,48+/m1/s1
• InChIKey: MAWFXJKDKKUPJO-IBDCFKPSSA-N
• XLogP: 4.04
• TPSA: 347.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.22
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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 methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate?

The IUPAC name of methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate (CID 167618118) is methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate?

The canonical SMILES for methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate is COC(=O)[C@@H](CCOc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate?

The InChIKey is MAWFXJKDKKUPJO-IBDCFKPSSA-N. The full InChI is InChI=1S/C55H68N12O13/c1-34(2)48(65-45(69)9-5-4-6-24-67-46(70)18-19-47(67)71)44(68)30-37(8-7-22-59-54(57)75)51(72)61-38-14-10-35(11-15-38)33-80-55(76)64-40(53(74)77-3)21-27-79-39-16-12-36(13-17-39)41-32-60-50(56)49(62-41)52(73)63-42-31-58-23-20-43(42)66-25-28-78-29-26-66/h10-20,23,31-32,34,37,40,48H,4-9,21-22,24-30,33H2,1-3H3,(H2,56,60)(H,61,72)(H,63,73)(H,64,76)(H,65,69)(H3,57,59,75)/t37-,40-,48+/m1/s1.

What are the key properties of methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate?

methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate has a molecular weight of 1105.22 g/mol, XLogP of 4.04, 29 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate is sourced from PubChem (CID 167618118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).