6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate

C83H133N13O24 — CID 161337674

IUPAC6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate
SMILESCC.CC.CC.CC.CC(C)(C)OC(=O)CCC(NC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)OC(C)(C)C)C(C)(C)C.N#COc1ccccc1.NCCCCC(NC(=O)NCCCC(=O)O)C(=O)O.Nc1ccccc1.O=C(O)CCCNC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C30H50N4O6.C18H26N4O6.C11H21N3O5.C7H5NO.C6H7N.4C2H6.3CO2/c1-28(2,3)23(18-19-24(35)39-29(4,5)6)34-27(38)33-22(25(36)40-30(7,8)9)17-13-14-20-31-26(37)32-21-15-11-10-12-16-21;23-15(24)10-6-12-20-18(28)22-14(16(25)26)9-4-5-11-19-17(27)21-13-7-2-1-3-8-13;12-6-2-1-4-8(10(17)18)14-11(19)13-7-3-5-9(15)16;8-6-9-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;4*1-2;3*2-1-3/h10-12,15-16,22-23H,13-14,17-20H2,1-9H3,(H2,31,32,37)(H2,33,34,38);1-3,7-8,14H,4-6,9-12H2,(H,23,24)(H,25,26)(H2,19,21,27)(H2,20,22,28);8H,1-7,12H2,(H,15,16)(H,17,18)(H2,13,14,19);1-5H;1-5H,7H2;4*1-2H3;;;
InChIKeyVMGGGUGTQOFRAT-UHFFFAOYSA-N
MW1697.04 g/mol
LogP12.02
Rot. Bonds35

About 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate

6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate (PubChem CID 161337674) has the molecular formula C83H133N13O24 and a molecular weight of 1697.04 g/mol. Its IUPAC name is 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate.

Molecular Properties

Compound Name6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate
PubChem CID161337674
Molecular FormulaC83H133N13O24
Molecular Weight1697.04 g/mol
Exact Mass1695.96
IUPAC Name6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate
SMILESCC.CC.CC.CC.CC(C)(C)OC(=O)CCC(NC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)OC(C)(C)C)C(C)(C)C.N#COc1ccccc1.NCCCCC(NC(=O)NCCCC(=O)O)C(=O)O.Nc1ccccc1.O=C(O)CCCNC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C30H50N4O6.C18H26N4O6.C11H21N3O5.C7H5NO.C6H7N.4C2H6.3CO2/c1-28(2,3)23(18-19-24(35)39-29(4,5)6)34-27(38)33-22(25(36)40-30(7,8)9)17-13-14-20-31-26(37)32-21-15-11-10-12-16-21;23-15(24)10-6-12-20-18(28)22-14(16(25)26)9-4-5-11-19-17(27)21-13-7-2-1-3-8-13;12-6-2-1-4-8(10(17)18)14-11(19)13-7-3-5-9(15)16;8-6-9-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;4*1-2;3*2-1-3/h10-12,15-16,22-23H,13-14,17-20H2,1-9H3,(H2,31,32,37)(H2,33,34,38);1-3,7-8,14H,4-6,9-12H2,(H,23,24)(H,25,26)(H2,19,21,27)(H2,20,22,28);8H,1-7,12H2,(H,15,16)(H,17,18)(H2,13,14,19);1-5H;1-5H,7H2;4*1-2H3;;;
InChIKeyVMGGGUGTQOFRAT-UHFFFAOYSA-N
XLogP12.02
TPSA594.93 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001697.04
LogP ≤ 512.02
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate with MolForge

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Related Compounds

tert-butyl 4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]-5-oxohexanoate
CID 58099945
ditert-butyl 2-[[6-[(3-(125I)iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 134838156
ditert-butyl (2S)-2-[[6-[(3-iodophenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 44520089
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487
(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
CID 157420455
(2S)-2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;(4S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-5,5-dimethylhexanoic acid;carbanide;bis(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-2,2-dimethyl-6-oxo-6-phenylmethoxyhexan-3-yl]carbamoylamino]pentanedioate;ethane;palladium;hydrochloride
CID 164953355
2-[[6-[[2-[[2-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 155235911
(2S)-5-amino-2-[[6-[(3-ethynylphenyl)carbamoylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]-5-oxopentanoic acid
CID 175482220
2-[[6-(6-aminohexanoylamino)-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid
CID 175122943
2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioic acid;formic acid
CID 134210611
2-(carboxymethylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid
CID 143672056
5-O-tert-butyl 1-O-methyl 2-[[6-amino-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate;ethane
CID 177342324

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate?
The IUPAC name of 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate (CID 161337674) is 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate.
What is the SMILES notation for 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate?
The canonical SMILES for 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate is CC.CC.CC.CC.CC(C)(C)OC(=O)CCC(NC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)OC(C)(C)C)C(C)(C)C.N#COc1ccccc1.NCCCCC(NC(=O)NCCCC(=O)O)C(=O)O.Nc1ccccc1.O=C(O)CCCNC(=O)NC(CCCCNC(=O)Nc1ccccc1)C(=O)O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate?
The InChIKey is VMGGGUGTQOFRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O6.C18H26N4O6.C11H21N3O5.C7H5NO.C6H7N.4C2H6.3CO2/c1-28(2,3)23(18-19-24(35)39-29(4,5)6)34-27(38)33-22(25(36)40-30(7,8)9)17-13-14-20-31-26(37)32-21-15-11-10-12-16-21;23-15(24)10-6-12-20-18(28)22-14(16(25)26)9-4-5-11-19-17(27)21-13-7-2-1-3-8-13;12-6-2-1-4-8(10(17)18)14-11(19)13-7-3-5-9(15)16;8-6-9-7-4-2-1-3-5-7;7-6-4-2-1-3-5-6;4*1-2;3*2-1-3/h10-12,15-16,22-23H,13-14,17-20H2,1-9H3,(H2,31,32,37)(H2,33,34,38);1-3,7-8,14H,4-6,9-12H2,(H,23,24)(H,25,26)(H2,19,21,27)(H2,20,22,28);8H,1-7,12H2,(H,15,16)(H,17,18)(H2,13,14,19);1-5H;1-5H,7H2;4*1-2H3;;;.
What are the key properties of 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate?
6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate has a molecular weight of 1697.04 g/mol, XLogP of 12.02, 35 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;aniline;tert-butyl 5,5-dimethyl-4-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylcarbamoylamino)hexan-2-yl]carbamoylamino]hexanoate;tris(carbon dioxide);2-(3-carboxypropylcarbamoylamino)-6-(phenylcarbamoylamino)hexanoic acid;ethane;phenyl cyanate is sourced from PubChem (CID 161337674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).