[4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane

C46H85N9O8 — CID 177366593

IUPAC[4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane
SMILESCC.CC(C)CC1CCC(C(=O)NC/C(N)=C/NN)CC1.CCCCOC(C)(C)CCNC(=O)COCC(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)NC(C)C)cc1
InChIInChI=1S/C30H51N5O7.C14H28N4O.C2H6/c1-6-7-18-42-30(4,5)15-17-32-26(36)20-40-21-27(37)35-25(10-8-9-16-31)28(38)34-24-13-11-23(12-14-24)19-41-29(39)33-22(2)3;1-10(2)7-11-3-5-12(6-4-11)14(19)17-8-13(15)9-18-16;1-2/h11-14,22,25H,6-10,15-21,31H2,1-5H3,(H,32,36)(H,33,39)(H,34,38)(H,35,37);9-12,18H,3-8,15-16H2,1-2H3,(H,17,19);1-2H3/b;13-9-;
InChIKeyKUAXBQRQCSARKF-RXUPWZHNSA-N
MW892.24 g/mol
LogP5.24
Rot. Bonds27

About [4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane

[4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane (PubChem CID 177366593) has the molecular formula C46H85N9O8 and a molecular weight of 892.24 g/mol. Its IUPAC name is [4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane.

Molecular Properties

Compound Name[4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane
PubChem CID177366593
Molecular FormulaC46H85N9O8
Molecular Weight892.24 g/mol
Exact Mass891.65
IUPAC Name[4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane
SMILESCC.CC(C)CC1CCC(C(=O)NC/C(N)=C/NN)CC1.CCCCOC(C)(C)CCNC(=O)COCC(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)NC(C)C)cc1
InChIInChI=1S/C30H51N5O7.C14H28N4O.C2H6/c1-6-7-18-42-30(4,5)15-17-32-26(36)20-40-21-27(37)35-25(10-8-9-16-31)28(38)34-24-13-11-23(12-14-24)19-41-29(39)33-22(2)3;1-10(2)7-11-3-5-12(6-4-11)14(19)17-8-13(15)9-18-16;1-2/h11-14,22,25H,6-10,15-21,31H2,1-5H3,(H,32,36)(H,33,39)(H,34,38)(H,35,37);9-12,18H,3-8,15-16H2,1-2H3,(H,17,19);1-2H3/b;13-9-;
InChIKeyKUAXBQRQCSARKF-RXUPWZHNSA-N
XLogP5.24
TPSA263.28 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500892.24
LogP ≤ 55.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 164776671
[4-[[6-amino-2-[[2-[3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoylamino]acetyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate;ethane;propane
CID 178057803
[4-[[6-amino-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[[[4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexanecarbonyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl acetate
CID 166929357
[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
2-[2-[[6-amino-1-[4-(hydroxymethyl)anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetic acid
CID 170453576
[4-[[5-amino-2-(3-methylbutanoylamino)pentanoyl]amino]phenyl]methyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 146232268
6-amino-2-[[2-[[2-[2-(2-hydroxyethylamino)-2-oxoethoxy]acetyl]amino]-3-phenylpropanoyl]amino]-N-[4-(hydroxymethyl)phenyl]hexanamide
CID 118288433
[4-[[5-(carbamoylamino)-2-[[2-[[4-(3,3-dimethylbutoxy)-4-methylpentanoyl]amino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-methyl-N-(3-methyl-2-oxopentyl)carbamate;ethane;propane
CID 176693384
N-[(2S)-1-(4-acetylanilino)-6-amino-1-oxohexan-2-yl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 15101684
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
[4-[[(2S)-2-[[(2S)-2-[[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]acetyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 176753661
[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
CID 178057643

Frequently Asked Questions

What is the IUPAC name of [4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane?
The IUPAC name of [4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane (CID 177366593) is [4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane.
What is the SMILES notation for [4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane?
The canonical SMILES for [4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane is CC.CC(C)CC1CCC(C(=O)NC/C(N)=C/NN)CC1.CCCCOC(C)(C)CCNC(=O)COCC(=O)NC(CCCCN)C(=O)Nc1ccc(COC(=O)NC(C)C)cc1.
What is the InChIKey of [4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane?
The InChIKey is KUAXBQRQCSARKF-RXUPWZHNSA-N. The full InChI is InChI=1S/C30H51N5O7.C14H28N4O.C2H6/c1-6-7-18-42-30(4,5)15-17-32-26(36)20-40-21-27(37)35-25(10-8-9-16-31)28(38)34-24-13-11-23(12-14-24)19-41-29(39)33-22(2)3;1-10(2)7-11-3-5-12(6-4-11)14(19)17-8-13(15)9-18-16;1-2/h11-14,22,25H,6-10,15-21,31H2,1-5H3,(H,32,36)(H,33,39)(H,34,38)(H,35,37);9-12,18H,3-8,15-16H2,1-2H3,(H,17,19);1-2H3/b;13-9-;.
What are the key properties of [4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane?
[4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane has a molecular weight of 892.24 g/mol, XLogP of 5.24, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-amino-2-[[2-[2-[(3-butoxy-3-methylbutyl)amino]-2-oxoethoxy]acetyl]amino]hexanoyl]amino]phenyl]methyl N-propan-2-ylcarbamate;N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-4-(2-methylpropyl)cyclohexane-1-carboxamide;ethane is sourced from PubChem (CID 177366593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).