[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate

C59H75F4N11O9S — CID 123622754

IUPAC[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCSCC(=O)N(CC2CNCC2F)C(c2nc(-c3cc(F)ccc3F)cn2Cc2cccc(F)c2)C(C)(C)C)cc1
InChIInChI=1S/C59H75F4N11O9S/c1-36(2)52(71-48(75)14-7-6-8-25-73-49(76)21-22-50(73)77)56(80)70-46(13-10-23-66-57(64)81)55(79)68-42-18-15-37(16-19-42)34-83-58(82)67-24-26-84-35-51(78)74(32-39-29-65-30-45(39)63)53(59(3,4)5)54-69-47(43-28-41(61)17-20-44(43)62)33-72(54)31-38-11-9-12-40(60)27-38/h9,11-12,15-22,27-28,33,36,39,45-46,52-53,65H,6-8,10,13-14,23-26,29-32,34-35H2,1-5H3,(H,67,82)(H,68,79)(H,70,80)(H,71,75)(H3,64,66,81)
InChIKeyBCOMCJDRDOXHNH-UHFFFAOYSA-N
MW1190.38 g/mol
LogP6.65
Rot. Bonds30

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 123622754) has the molecular formula C59H75F4N11O9S and a molecular weight of 1190.38 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID123622754
Molecular FormulaC59H75F4N11O9S
Molecular Weight1190.38 g/mol
Exact Mass1189.54
IUPAC Name[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate
SMILESCC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCSCC(=O)N(CC2CNCC2F)C(c2nc(-c3cc(F)ccc3F)cn2Cc2cccc(F)c2)C(C)(C)C)cc1
InChIInChI=1S/C59H75F4N11O9S/c1-36(2)52(71-48(75)14-7-6-8-25-73-49(76)21-22-50(73)77)56(80)70-46(13-10-23-66-57(64)81)55(79)68-42-18-15-37(16-19-42)34-83-58(82)67-24-26-84-35-51(78)74(32-39-29-65-30-45(39)63)53(59(3,4)5)54-69-47(43-28-41(61)17-20-44(43)62)33-72(54)31-38-11-9-12-40(60)27-38/h9,11-12,15-22,27-28,33,36,39,45-46,52-53,65H,6-8,10,13-14,23-26,29-32,34-35H2,1-5H3,(H,67,82)(H,68,79)(H,70,80)(H,71,75)(H3,64,66,81)
InChIKeyBCOMCJDRDOXHNH-UHFFFAOYSA-N
XLogP6.65
TPSA268.29 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001190.38
LogP ≤ 56.65
H-Bond Donors ≤ 57
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-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate with MolForge

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Related Compounds

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[1-[(2-aminoacetyl)-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]pentan-3-yl]carbamate
CID 123743192
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4R)-3-[[[(1R)-1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(2S)-2-hydroxypropanoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 144716586
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-propylpentyl]-[(2S)-2-hydroxypropanoyl]amino]-1-fluorobutan-2-yl]carbamate
CID 144716195
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 90457254
(2S)-6-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-2-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]hexanoic acid
CID 135140753
4-[[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-[3-[[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]propyl]carbamoyl]piperazine-1-sulfinate
CID 123263054
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (3R,4R)-3-[[[(2S)-2-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2-(oxan-4-yl)ethyl]-[(3R)-3-hydroxy-4-oxopyrrolidine-1-carbonyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylate
CID 144716596
(2S)-6-[[(2R)-2-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 135140771
[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-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[3-[[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-(morpholine-4-carbonyl)amino]propyl]carbamate
CID 157272239
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-(3,3-dimethyl-2-oxobutyl)carbamate
CID 131981580
(2S)-6-[[(2S)-4-[acetyl-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-aminobutanoyl]amino]-2-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 175107974

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate (CID 123622754) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCSCC(=O)N(CC2CNCC2F)C(c2nc(-c3cc(F)ccc3F)cn2Cc2cccc(F)c2)C(C)(C)C)cc1.
What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is BCOMCJDRDOXHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H75F4N11O9S/c1-36(2)52(71-48(75)14-7-6-8-25-73-49(76)21-22-50(73)77)56(80)70-46(13-10-23-66-57(64)81)55(79)68-42-18-15-37(16-19-42)34-83-58(82)67-24-26-84-35-51(78)74(32-39-29-65-30-45(39)63)53(59(3,4)5)54-69-47(43-28-41(61)17-20-44(43)62)33-72(54)31-38-11-9-12-40(60)27-38/h9,11-12,15-22,27-28,33,36,39,45-46,52-53,65H,6-8,10,13-14,23-26,29-32,34-35H2,1-5H3,(H,67,82)(H,68,79)(H,70,80)(H,71,75)(H3,64,66,81).
What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate?
[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 1190.38 g/mol, XLogP of 6.65, 30 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[[1-[4-(2,5-difluorophenyl)-1-[(3-fluorophenyl)methyl]imidazol-2-yl]-2,2-dimethylpropyl]-[(4-fluoropyrrolidin-3-yl)methyl]amino]-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 123622754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).