[4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate

C57H66F2N10O9 — CID 178136130

IUPAC[4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate
SMILESC=C/C=C(/c1ccnnc1)c1cc(-c2cnc(OC)c(N(C(=O)OCc3ccc(NC(=C)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCN(C=O)C(=O)CCC)C(C)C)cc3)c3ccc(F)cc3F)c2)ccc1C
InChIInChI=1S/C57H66F2N10O9/c1-8-11-45(41-22-25-63-64-33-41)46-29-40(17-14-37(46)5)42-30-50(55(76-7)62-32-42)69(49-21-18-43(58)31-47(49)59)57(75)78-34-39-15-19-44(20-16-39)65-38(6)48(13-10-24-61-56(60)74)66-54(73)53(36(3)4)67-51(71)23-27-77-28-26-68(35-70)52(72)12-9-2/h8,11,14-22,25,29-33,35-36,48,53,65H,1,6,9-10,12-13,23-24,26-28,34H2,2-5,7H3,(H,66,73)(H,67,71)(H3,60,61,74)/b45-11-/t48-,53?/m0/s1
InChIKeyYDPWBDRNIPNFOG-KXDLEQFVSA-N
MW1073.21 g/mol
LogP8.42
Rot. Bonds29

About [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate

[4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate (PubChem CID 178136130) has the molecular formula C57H66F2N10O9 and a molecular weight of 1073.21 g/mol. Its IUPAC name is [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate
PubChem CID178136130
Molecular FormulaC57H66F2N10O9
Molecular Weight1073.21 g/mol
Exact Mass1072.50
IUPAC Name[4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate
SMILESC=C/C=C(/c1ccnnc1)c1cc(-c2cnc(OC)c(N(C(=O)OCc3ccc(NC(=C)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCN(C=O)C(=O)CCC)C(C)C)cc3)c3ccc(F)cc3F)c2)ccc1C
InChIInChI=1S/C57H66F2N10O9/c1-8-11-45(41-22-25-63-64-33-41)46-29-40(17-14-37(46)5)42-30-50(55(76-7)62-32-42)69(49-21-18-43(58)31-47(49)59)57(75)78-34-39-15-19-44(20-16-39)65-38(6)48(13-10-24-61-56(60)74)66-54(73)53(36(3)4)67-51(71)23-27-77-28-26-68(35-70)52(72)12-9-2/h8,11,14-22,25,29-33,35-36,48,53,65H,1,6,9-10,12-13,23-24,26-28,34H2,2-5,7H3,(H,66,73)(H,67,71)(H3,60,61,74)/b45-11-/t48-,53?/m0/s1
InChIKeyYDPWBDRNIPNFOG-KXDLEQFVSA-N
XLogP8.42
TPSA249.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.21
LogP ≤ 58.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate with MolForge

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Related Compounds

[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
tert-butyl N-[2-[[4-[[(2R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 166778912
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-(2-propoxyethoxy)propanoylamino]butanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
CID 168782540
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate
CID 178159559
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[2-(2-hydroxyethoxy)ethylamino]ethyl]-N-methylcarbamate
CID 178159552
[4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
CID 130456380
[4-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
5-(carbamoylamino)-N-[4-[(2,4-difluoro-N-[2-methoxy-5-(4-pyridazin-4-yl-1,8a-dihydroquinolin-6-yl)-3-pyridinyl]anilino)methyl]-3-methoxyphenyl]-2-(3-methylbutanoylamino)pentanamide
CID 178136112
[4-[[2-[[2-[6-[butanoyl(formyl)amino]hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 178169109
[4-[[6-(carbamoylamino)-3-[[2-(ethylamino)-3-methylbutanoyl]amino]hex-1-en-2-yl]amino]phenyl]methyl N-methylcarbamate;ethane
CID 156648364
(4-formamidophenyl)methyl N-[[(2,4-difluorophenyl)sulfonyl-[2-methoxy-5-(4-pyridazin-4-ylquinolin-6-yl)-3-pyridinyl]amino]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate
CID 178136133

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate?
The IUPAC name of [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate (CID 178136130) is [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate.
What is the SMILES notation for [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate?
The canonical SMILES for [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate is C=C/C=C(/c1ccnnc1)c1cc(-c2cnc(OC)c(N(C(=O)OCc3ccc(NC(=C)[C@H](CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCN(C=O)C(=O)CCC)C(C)C)cc3)c3ccc(F)cc3F)c2)ccc1C.
What is the InChIKey of [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate?
The InChIKey is YDPWBDRNIPNFOG-KXDLEQFVSA-N. The full InChI is InChI=1S/C57H66F2N10O9/c1-8-11-45(41-22-25-63-64-33-41)46-29-40(17-14-37(46)5)42-30-50(55(76-7)62-32-42)69(49-21-18-43(58)31-47(49)59)57(75)78-34-39-15-19-44(20-16-39)65-38(6)48(13-10-24-61-56(60)74)66-54(73)53(36(3)4)67-51(71)23-27-77-28-26-68(35-70)52(72)12-9-2/h8,11,14-22,25,29-33,35-36,48,53,65H,1,6,9-10,12-13,23-24,26-28,34H2,2-5,7H3,(H,66,73)(H,67,71)(H3,60,61,74)/b45-11-/t48-,53?/m0/s1.
What are the key properties of [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate?
[4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate has a molecular weight of 1073.21 g/mol, XLogP of 8.42, 29 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S)-3-[[2-[3-[2-[butanoyl(formyl)amino]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)hex-1-en-2-yl]amino]phenyl]methyl N-(2,4-difluorophenyl)-N-[2-methoxy-5-[4-methyl-3-[(1E)-1-pyridazin-4-ylbuta-1,3-dienyl]phenyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 178136130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).