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

C54H67N13O13 — CID 167178681

IUPACmethyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](CCOc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C54H67N13O13/c1-33(2)46(65-43(68)9-5-4-6-24-67-44(69)18-19-45(67)70)50(72)62-38(8-7-22-58-53(56)75)49(71)60-36-14-10-34(11-15-36)32-80-54(76)64-39(52(74)77-3)21-27-79-37-16-12-35(13-17-37)40-31-59-48(55)47(61-40)51(73)63-41-30-57-23-20-42(41)66-25-28-78-29-26-66/h10-20,23,30-31,33,38-39,46H,4-9,21-22,24-29,32H2,1-3H3,(H2,55,59)(H,60,71)(H,62,72)(H,63,73)(H,64,76)(H,65,68)(H3,56,58,75)/t38-,39+,46?/m0/s1
InChIKeyPBXPSGPTYFHCDF-NXCGSTGDSA-N
MW1106.21 g/mol
LogP2.94
Rot. Bonds28

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

methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]butanoate (PubChem CID 167178681) has the molecular formula C54H67N13O13 and a molecular weight of 1106.21 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-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]butanoate
PubChem CID167178681
Molecular FormulaC54H67N13O13
Molecular Weight1106.21 g/mol
Exact Mass1105.50
IUPAC Namemethyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](CCOc1ccc(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCOCC3)n2)cc1)NC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChIInChI=1S/C54H67N13O13/c1-33(2)46(65-43(68)9-5-4-6-24-67-44(69)18-19-45(67)70)50(72)62-38(8-7-22-58-53(56)75)49(71)60-36-14-10-34(11-15-36)32-80-54(76)64-39(52(74)77-3)21-27-79-37-16-12-35(13-17-37)40-31-59-48(55)47(61-40)51(73)63-41-30-57-23-20-42(41)66-25-28-78-29-26-66/h10-20,23,30-31,33,38-39,46H,4-9,21-22,24-29,32H2,1-3H3,(H2,55,59)(H,60,71)(H,62,72)(H,63,73)(H,64,76)(H,65,68)(H3,56,58,75)/t38-,39+,46?/m0/s1
InChIKeyPBXPSGPTYFHCDF-NXCGSTGDSA-N
XLogP2.94
TPSA359.92 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.21
LogP ≤ 52.94
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Related Compounds

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
[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
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[4-[5-amino-6-[[4-(2-phenylimidazol-1-yl)-3-pyridinyl]carbamoyl]pyrazin-2-yl]phenyl]ethyl]carbamate
CID 167178682
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(2-aminoethyl)carbamate
CID 90275566
[4-[[(2S)-5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[3-[(5-amino-15-methyl-7-oxo-4,8,11,15,25-pentazatetracyclo[18.3.1.12,6.09,14]pentacosa-1(24),2,4,6(25),9(14),10,12,20,22-nonaen-21-yl)oxy]propyl]carbamate
CID 167089767
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate
CID 123590498
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(1-methylpiperidin-4-yl)carbamate
CID 139538246
[4-[[5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl nitrite
CID 144940719
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)-2-oxoethyl]carbamate
CID 139538128
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethyl-3-sulfanylpropanoate
CID 170216135
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
4-O-tert-butyl 1-O-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl] piperazine-1,4-dicarboxylate
CID 67121027

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-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]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-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]butanoate (CID 167178681) is methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]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-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]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-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]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)NC(=O)C(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-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]butanoate?
The InChIKey is PBXPSGPTYFHCDF-NXCGSTGDSA-N. The full InChI is InChI=1S/C54H67N13O13/c1-33(2)46(65-43(68)9-5-4-6-24-67-44(69)18-19-45(67)70)50(72)62-38(8-7-22-58-53(56)75)49(71)60-36-14-10-34(11-15-36)32-80-54(76)64-39(52(74)77-3)21-27-79-37-16-12-35(13-17-37)40-31-59-48(55)47(61-40)51(73)63-41-30-57-23-20-42(41)66-25-28-78-29-26-66/h10-20,23,30-31,33,38-39,46H,4-9,21-22,24-29,32H2,1-3H3,(H2,55,59)(H,60,71)(H,62,72)(H,63,73)(H,64,76)(H,65,68)(H3,56,58,75)/t38-,39+,46?/m0/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-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]butanoate?
methyl (2R)-4-[4-[5-amino-6-[(4-morpholin-4-yl-3-pyridinyl)carbamoyl]pyrazin-2-yl]phenoxy]-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]butanoate has a molecular weight of 1106.21 g/mol, XLogP of 2.94, 28 rotatable bonds, 8 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-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]butanoate is sourced from PubChem (CID 167178681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).