O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate

C44H73N7O12S2 — CID 146247587

IUPACO-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate
SMILESC/C=C\C(=O)N(C=O)CCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)NC(CCCNC)C(=O)Nc1ccc(COC(=S)N(C)CCN(C)C=S)cc1)C(C)C
InChIInChI=1S/C44H73N7O12S2/c1-7-9-40(54)51(33-52)19-21-58-23-25-60-27-29-62-31-30-61-28-26-59-24-22-57-20-15-39(53)48-41(35(2)3)43(56)47-38(10-8-16-45-4)42(55)46-37-13-11-36(12-14-37)32-63-44(65)50(6)18-17-49(5)34-64/h7,9,11-14,33-35,38,41,45H,8,10,15-32H2,1-6H3,(H,46,55)(H,47,56)(H,48,53)/b9-7-
InChIKeyHZCNGGPQIQAURE-CLFYSBASSA-N
MW956.24 g/mol
LogP1.92
Rot. Bonds39

About O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate

O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate (PubChem CID 146247587) has the molecular formula C44H73N7O12S2 and a molecular weight of 956.24 g/mol. Its IUPAC name is O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate.

Molecular Properties

Compound NameO-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate
PubChem CID146247587
Molecular FormulaC44H73N7O12S2
Molecular Weight956.24 g/mol
Exact Mass955.48
IUPAC NameO-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate
SMILESC/C=C\C(=O)N(C=O)CCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)NC(CCCNC)C(=O)Nc1ccc(COC(=S)N(C)CCN(C)C=S)cc1)C(C)C
InChIInChI=1S/C44H73N7O12S2/c1-7-9-40(54)51(33-52)19-21-58-23-25-60-27-29-62-31-30-61-28-26-59-24-22-57-20-15-39(53)48-41(35(2)3)43(56)47-38(10-8-16-45-4)42(55)46-37-13-11-36(12-14-37)32-63-44(65)50(6)18-17-49(5)34-64/h7,9,11-14,33-35,38,41,45H,8,10,15-32H2,1-6H3,(H,46,55)(H,47,56)(H,48,53)/b9-7-
InChIKeyHZCNGGPQIQAURE-CLFYSBASSA-N
XLogP1.92
TPSA207.80 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.24
LogP ≤ 51.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate with MolForge

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Related Compounds

(2S)-5-amino-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-[[methyl-[2-(methylamino)ethyl]amino]oxymethyl]phenyl]pentanamide
CID 118268096
[4-[[5-amino-2-[[2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123572313
[4-[2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]hexanoylamino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 145158613
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-[[2-[[2-(6-aminohexanoylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 123403414
[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
[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)-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)-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
ethane;formamide;[4-[[5-(methylamino)-2-[[3-methyl-2-(methylcarbamoylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 144842630
(2S)-2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-(methylamino)pentanamide;ethane;formamide;5-[hydroxy(methyl)amino]pentan-2-one;yttrium
CID 170595573
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-[2-(methylamino)ethyl]carbamate
CID 122472539

Frequently Asked Questions

What is the IUPAC name of O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate?
The IUPAC name of O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate (CID 146247587) is O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate.
What is the SMILES notation for O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate?
The canonical SMILES for O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate is C/C=C\C(=O)N(C=O)CCOCCOCCOCCOCCOCCOCCC(=O)NC(C(=O)NC(CCCNC)C(=O)Nc1ccc(COC(=S)N(C)CCN(C)C=S)cc1)C(C)C.
What is the InChIKey of O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate?
The InChIKey is HZCNGGPQIQAURE-CLFYSBASSA-N. The full InChI is InChI=1S/C44H73N7O12S2/c1-7-9-40(54)51(33-52)19-21-58-23-25-60-27-29-62-31-30-61-28-26-59-24-22-57-20-15-39(53)48-41(35(2)3)43(56)47-38(10-8-16-45-4)42(55)46-37-13-11-36(12-14-37)32-63-44(65)50(6)18-17-49(5)34-64/h7,9,11-14,33-35,38,41,45H,8,10,15-32H2,1-6H3,(H,46,55)(H,47,56)(H,48,53)/b9-7-.
What are the key properties of O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate?
O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate has a molecular weight of 956.24 g/mol, XLogP of 1.92, 39 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[4-[[2-[[2-[3-[2-[2-[2-[2-[2-[2-[[(Z)-but-2-enoyl]-formylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(methylamino)pentanoyl]amino]phenyl]methyl] N-[2-[methanethioyl(methyl)amino]ethyl]-N-methylcarbamothioate is sourced from PubChem (CID 146247587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).