methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate

C30H50N6O8 — CID 166897770

IUPACmethyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate
SMILESCCNC(=O)OCc1ccc(NC(=O)C(N)NC(=O)[C@@H](NC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)OC)C(C)C)cc1
InChIInChI=1S/C30H50N6O8/c1-9-32-27(40)43-18-20-10-12-21(13-11-20)33-26(39)24(31)35-25(38)23(19(2)3)34-22(37)14-15-30(6,7)44-17-16-29(4,5)36-28(41)42-8/h10-13,19,23-24H,9,14-18,31H2,1-8H3,(H,32,40)(H,33,39)(H,34,37)(H,35,38)(H,36,41)/t23-,24?/m0/s1
InChIKeyNJEYCHAUGXFUAT-UXMRNZNESA-N
MW622.76 g/mol
LogP2.51
Rot. Bonds17

About methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate

methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate (PubChem CID 166897770) has the molecular formula C30H50N6O8 and a molecular weight of 622.76 g/mol. Its IUPAC name is methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate
PubChem CID166897770
Molecular FormulaC30H50N6O8
Molecular Weight622.76 g/mol
Exact Mass622.37
IUPAC Namemethyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate
SMILESCCNC(=O)OCc1ccc(NC(=O)C(N)NC(=O)[C@@H](NC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)OC)C(C)C)cc1
InChIInChI=1S/C30H50N6O8/c1-9-32-27(40)43-18-20-10-12-21(13-11-20)33-26(39)24(31)35-25(38)23(19(2)3)34-22(37)14-15-30(6,7)44-17-16-29(4,5)36-28(41)42-8/h10-13,19,23-24H,9,14-18,31H2,1-8H3,(H,32,40)(H,33,39)(H,34,37)(H,35,38)(H,36,41)/t23-,24?/m0/s1
InChIKeyNJEYCHAUGXFUAT-UXMRNZNESA-N
XLogP2.51
TPSA199.21 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 52.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate with MolForge

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Related Compounds

[4-[[(2S)-6-amino-2-[[(2S)-2-[[4-(3-azido-3-methylbutoxy)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]phenyl]methyl N-methylcarbamate
CID 170275623
[4-[[2-[[2-[[4-[3-[[4-(2-ethyl-5-methylhexanoyl)benzoyl]amino]-3-methylbutoxy]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate
CID 178093762
[4-[[5-[[amino(hydroxy)methyl]amino]-2-[[2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126714030
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(prop-2-ynylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]carbamate
CID 130361296
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
5-[[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[4-(2-oxopropylcarbamoyloxymethyl)anilino]propan-2-yl]amino]butan-2-yl]amino]-5-oxopentanoic acid
CID 131981669
CID 163384989
CID 163384989
benzyl N-[(2S)-1-[4-(methoxymethyl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 119049690
[4-[[(2S)-5-(aminomethylamino)-2-[[(2S)-2-[[4-(3-amino-3-methylbutoxy)-4-methylhexanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 144829350
N-[1-[[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-[3-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-methylbutoxy]-4-methylpentanamide
CID 170256126
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[2-[[2-[[4-[3-[3-(3-ethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-3-methylbutoxy]-4-methylpentanoyl]amino]acetyl]amino]propanoylamino]phenyl]methyl propanoate
CID 178093622

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate?
The IUPAC name of methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate (CID 166897770) is methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate?
The canonical SMILES for methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate is CCNC(=O)OCc1ccc(NC(=O)C(N)NC(=O)[C@@H](NC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)OC)C(C)C)cc1.
What is the InChIKey of methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate?
The InChIKey is NJEYCHAUGXFUAT-UXMRNZNESA-N. The full InChI is InChI=1S/C30H50N6O8/c1-9-32-27(40)43-18-20-10-12-21(13-11-20)33-26(39)24(31)35-25(38)23(19(2)3)34-22(37)14-15-30(6,7)44-17-16-29(4,5)36-28(41)42-8/h10-13,19,23-24H,9,14-18,31H2,1-8H3,(H,32,40)(H,33,39)(H,34,37)(H,35,38)(H,36,41)/t23-,24?/m0/s1.
What are the key properties of methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate?
methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate has a molecular weight of 622.76 g/mol, XLogP of 2.51, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-[[(2S)-1-[[1-amino-2-[4-(ethylcarbamoyloxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]oxy-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 166897770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).