[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate

C54H60F2N12O8 — CID 159639655

IUPAC[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCc1cccc(-c2[nH]c(CN(CCc3ccc(F)cc3F)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C54H60F2N12O8/c1-33(2)49(65-46(70)12-5-4-6-25-67-47(71)21-22-48(67)72)43(69)27-37(10-8-24-58-53(57)74)52(73)62-40-18-13-35(14-19-40)31-76-54(75)66(26-23-36-15-17-39(55)28-41(36)56)30-44-63-50(38-16-20-45-59-32-60-68(45)29-38)51(64-44)42-11-7-9-34(3)61-42/h7,9,11,13-22,28-29,32-33,37,49H,4-6,8,10,12,23-27,30-31H2,1-3H3,(H,62,73)(H,63,64)(H,65,70)(H3,57,58,74)/t37-,49+/m1/s1
InChIKeyMQENVIYWSKYTOD-MWPKEWJOSA-N
MW1043.15 g/mol
LogP6.74
Rot. Bonds26

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate (PubChem CID 159639655) has the molecular formula C54H60F2N12O8 and a molecular weight of 1043.15 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
PubChem CID159639655
Molecular FormulaC54H60F2N12O8
Molecular Weight1043.15 g/mol
Exact Mass1042.46
IUPAC Name[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate
SMILESCc1cccc(-c2[nH]c(CN(CCc3ccc(F)cc3F)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1
InChIInChI=1S/C54H60F2N12O8/c1-33(2)49(65-46(70)12-5-4-6-25-67-47(71)21-22-48(67)72)43(69)27-37(10-8-24-58-53(57)74)52(73)62-40-18-13-35(14-19-40)31-76-54(75)66(26-23-36-15-17-39(55)28-41(36)56)30-44-63-50(38-16-20-45-59-32-60-68(45)29-38)51(64-44)42-11-7-9-34(3)61-42/h7,9,11,13-22,28-29,32-33,37,49H,4-6,8,10,12,23-27,30-31H2,1-3H3,(H,62,73)(H,63,64)(H,65,70)(H3,57,58,74)/t37-,49+/m1/s1
InChIKeyMQENVIYWSKYTOD-MWPKEWJOSA-N
XLogP6.74
TPSA269.07 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.15
LogP ≤ 56.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate (CID 159639655) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate.
What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate is Cc1cccc(-c2[nH]c(CN(CCc3ccc(F)cc3F)C(=O)OCc3ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCCCCN4C(=O)C=CC4=O)C(C)C)cc3)nc2-c2ccc3ncnn3c2)n1.
What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
The InChIKey is MQENVIYWSKYTOD-MWPKEWJOSA-N. The full InChI is InChI=1S/C54H60F2N12O8/c1-33(2)49(65-46(70)12-5-4-6-25-67-47(71)21-22-48(67)72)43(69)27-37(10-8-24-58-53(57)74)52(73)62-40-18-13-35(14-19-40)31-76-54(75)66(26-23-36-15-17-39(55)28-41(36)56)30-44-63-50(38-16-20-45-59-32-60-68(45)29-38)51(64-44)42-11-7-9-34(3)61-42/h7,9,11,13-22,28-29,32-33,37,49H,4-6,8,10,12,23-27,30-31H2,1-3H3,(H,62,73)(H,63,64)(H,65,70)(H3,57,58,74)/t37-,49+/m1/s1.
What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate?
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate has a molecular weight of 1043.15 g/mol, XLogP of 6.74, 26 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(2,4-difluorophenyl)ethyl]-N-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 159639655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).