6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate

C62H118N10O26 — CID 158234285

IUPAC6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC.C.C.C.C.C.C=C(C)C(=O)OCCNC(=O)C(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OC)C(=O)NCCOC(=O)C(=C)C)NC(=O)OC.COC(=O)NC(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OC)C(=O)O)C(=O)O
InChIInChI=1S/C34H56N6O14.C22H38N4O12.6CH4/c1-23(2)29(43)51-21-17-35-27(41)25(39-33(47)49-5)13-7-9-15-37-31(45)53-19-11-12-20-54-32(46)38-16-10-8-14-26(40-34(48)50-6)28(42)36-18-22-52-30(44)24(3)4;1-35-21(33)25-15(17(27)28)9-3-5-11-23-19(31)37-13-7-8-14-38-20(32)24-12-6-4-10-16(18(29)30)26-22(34)36-2;;;;;;/h25-26H,1,3,7-22H2,2,4-6H3,(H,35,41)(H,36,42)(H,37,45)(H,38,46)(H,39,47)(H,40,48);15-16H,3-14H2,1-2H3,(H,23,31)(H,24,32)(H,25,33)(H,26,34)(H,27,28)(H,29,30);6*1H4
InChIKeyGETPVROQVPHBDO-UHFFFAOYSA-N
MW1419.67 g/mol
LogP6.47
Rot. Bonds46

About 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate

6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 158234285) has the molecular formula C62H118N10O26 and a molecular weight of 1419.67 g/mol. Its IUPAC name is 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID158234285
Molecular FormulaC62H118N10O26
Molecular Weight1419.67 g/mol
Exact Mass1418.82
IUPAC Name6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate
SMILESC.C.C.C.C.C.C=C(C)C(=O)OCCNC(=O)C(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OC)C(=O)NCCOC(=O)C(=C)C)NC(=O)OC.COC(=O)NC(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OC)C(=O)O)C(=O)O
InChIInChI=1S/C34H56N6O14.C22H38N4O12.6CH4/c1-23(2)29(43)51-21-17-35-27(41)25(39-33(47)49-5)13-7-9-15-37-31(45)53-19-11-12-20-54-32(46)38-16-10-8-14-26(40-34(48)50-6)28(42)36-18-22-52-30(44)24(3)4;1-35-21(33)25-15(17(27)28)9-3-5-11-23-19(31)37-13-7-8-14-38-20(32)24-12-6-4-10-16(18(29)30)26-22(34)36-2;;;;;;/h25-26H,1,3,7-22H2,2,4-6H3,(H,35,41)(H,36,42)(H,37,45)(H,38,46)(H,39,47)(H,40,48);15-16H,3-14H2,1-2H3,(H,23,31)(H,24,32)(H,25,33)(H,26,34)(H,27,28)(H,29,30);6*1H4
InChIKeyGETPVROQVPHBDO-UHFFFAOYSA-N
XLogP6.47
TPSA492.04 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds46
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001419.67
LogP ≤ 56.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoic acid
CID 87085903
(2S)-5-(ethoxycarbonylamino)-2-(methoxycarbonylamino)pentanoic acid
CID 54140960
methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89290011
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
2,6-bis(2-hydroxyethoxycarbonylamino)hexanoic acid
CID 177147686
6-(3-trimethoxysilylpropylcarbamoyloxy)hexyl 2-methylprop-2-enoate
CID 171791213
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-[2-[6-[2-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexoxy]propanoyloxy]hexoxy]propanoylamino]ethyl 2-methylprop-2-enoate
CID 170087554
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate (CID 158234285) is 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate is C.C.C.C.C.C.C=C(C)C(=O)OCCNC(=O)C(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OC)C(=O)NCCOC(=O)C(=C)C)NC(=O)OC.COC(=O)NC(CCCCNC(=O)OCCCCOC(=O)NCCCCC(NC(=O)OC)C(=O)O)C(=O)O.
What is the InChIKey of 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is GETPVROQVPHBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N6O14.C22H38N4O12.6CH4/c1-23(2)29(43)51-21-17-35-27(41)25(39-33(47)49-5)13-7-9-15-37-31(45)53-19-11-12-20-54-32(46)38-16-10-8-14-26(40-34(48)50-6)28(42)36-18-22-52-30(44)24(3)4;1-35-21(33)25-15(17(27)28)9-3-5-11-23-19(31)37-13-7-8-14-38-20(32)24-12-6-4-10-16(18(29)30)26-22(34)36-2;;;;;;/h25-26H,1,3,7-22H2,2,4-6H3,(H,35,41)(H,36,42)(H,37,45)(H,38,46)(H,39,47)(H,40,48);15-16H,3-14H2,1-2H3,(H,23,31)(H,24,32)(H,25,33)(H,26,34)(H,27,28)(H,29,30);6*1H4.
What are the key properties of 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate?
6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 1419.67 g/mol, XLogP of 6.47, 46 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[5-carboxy-5-(methoxycarbonylamino)pentyl]carbamoyloxy]butoxycarbonylamino]-2-(methoxycarbonylamino)hexanoic acid;methane;2-[[2-(methoxycarbonylamino)-6-[4-[[5-(methoxycarbonylamino)-6-[2-(2-methylprop-2-enoyloxy)ethylamino]-6-oxohexyl]carbamoyloxy]butoxycarbonylamino]hexanoyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158234285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).