2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate

C38H62N6O7S — CID 155371976

IUPAC2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate
SMILESCCCOC(CC(C(C)C)N(CCC)C(=O)CC(C)CC)c1nc(C(=O)NC(CCC(=O)NNC(=O)OCCOCCN)Cc2ccccc2)cs1
InChIInChI=1S/C38H62N6O7S/c1-7-18-44(35(46)23-28(6)9-3)32(27(4)5)25-33(50-19-8-2)37-41-31(26-52-37)36(47)40-30(24-29-13-11-10-12-14-29)15-16-34(45)42-43-38(48)51-22-21-49-20-17-39/h10-14,26-28,30,32-33H,7-9,15-25,39H2,1-6H3,(H,40,47)(H,42,45)(H,43,48)
InChIKeyWQNJZRGGMPNJAM-UHFFFAOYSA-N
MW747.02 g/mol
LogP5.55
Rot. Bonds25

About 2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate

2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate (PubChem CID 155371976) has the molecular formula C38H62N6O7S and a molecular weight of 747.02 g/mol. Its IUPAC name is 2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate.

Molecular Properties

Compound Name2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate
PubChem CID155371976
Molecular FormulaC38H62N6O7S
Molecular Weight747.02 g/mol
Exact Mass746.44
IUPAC Name2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate
SMILESCCCOC(CC(C(C)C)N(CCC)C(=O)CC(C)CC)c1nc(C(=O)NC(CCC(=O)NNC(=O)OCCOCCN)Cc2ccccc2)cs1
InChIInChI=1S/C38H62N6O7S/c1-7-18-44(35(46)23-28(6)9-3)32(27(4)5)25-33(50-19-8-2)37-41-31(26-52-37)36(47)40-30(24-29-13-11-10-12-14-29)15-16-34(45)42-43-38(48)51-22-21-49-20-17-39/h10-14,26-28,30,32-33H,7-9,15-25,39H2,1-6H3,(H,40,47)(H,42,45)(H,43,48)
InChIKeyWQNJZRGGMPNJAM-UHFFFAOYSA-N
XLogP5.55
TPSA174.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.02
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethoxy)ethyl N-[[4-[[2-[3-[[2-[2-(dimethylamino)pentanoylamino]-3-methylpentanoyl]-(ethoxymethyl)amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoyl]amino]carbamate
CID 123588456
2-[2-[2-[2-[6-(5-oxo-2H-pyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethyl N-[[4-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-methylphenyl)pentanoyl]amino]carbamate
CID 123870173
(2S,4R)-4-[[2-[(1R,3R)-3-[[(2S,3S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 118284106
methyl (2S,4R)-4-[[2-[(1R)-3-[[(2S,3S)-2-[[(2S,3S)-2-(dimethylamino)-3-methylpentanoyl]amino]-3-methylpentanoyl]-propylamino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 137426632
methyl (2S,4R)-2-methyl-4-[[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoate
CID 118284104
[[1-acetyloxy-1-[4-[(5-amino-4-methyl-5-oxo-1-phenylpentan-2-yl)carbamoyl]-1,3-thiazol-2-yl]-4-methylpentan-3-yl]-(3-methylpentanoyl)amino]methyl 3-methylbutanoate
CID 123908394
2-[2-(2-aminoethoxy)ethoxy]ethyl N-[[(1R)-7-hydroxy-3-[[2-[4-methyl-3-[pentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]carbamate
CID 155371988
methyl (2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoate
CID 134493791
N-[(1Z,2S)-1-amino-1-hydrazinylidene-3-(4-hydroxyphenyl)propan-2-yl]-2-[4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]-1-propoxypentyl]-1,3-thiazole-4-carboxamide
CID 144895013
(2S)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138725176
2-[2-[[[(2S)-2-[[2-[(1R,3R)-3-[ethoxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methyl-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoyl]amino]carbamoyloxy]ethoxy]ethyliminoazanide
CID 153415870
5-(4-aminophenyl)-2-methyl-4-[[2-[4-methyl-1-(methylcarbamoyloxy)-3-[pentanoyl(propyl)amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 144685327

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate?
The IUPAC name of 2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate (CID 155371976) is 2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate.
What is the SMILES notation for 2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate?
The canonical SMILES for 2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate is CCCOC(CC(C(C)C)N(CCC)C(=O)CC(C)CC)c1nc(C(=O)NC(CCC(=O)NNC(=O)OCCOCCN)Cc2ccccc2)cs1.
What is the InChIKey of 2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate?
The InChIKey is WQNJZRGGMPNJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N6O7S/c1-7-18-44(35(46)23-28(6)9-3)32(27(4)5)25-33(50-19-8-2)37-41-31(26-52-37)36(47)40-30(24-29-13-11-10-12-14-29)15-16-34(45)42-43-38(48)51-22-21-49-20-17-39/h10-14,26-28,30,32-33H,7-9,15-25,39H2,1-6H3,(H,40,47)(H,42,45)(H,43,48).
What are the key properties of 2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate?
2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate has a molecular weight of 747.02 g/mol, XLogP of 5.55, 25 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)ethyl N-[[4-[[2-[4-methyl-3-[3-methylpentanoyl(propyl)amino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]-5-phenylpentanoyl]amino]carbamate is sourced from PubChem (CID 155371976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).