ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate

C40H68N6O12 — CID 101124924

IUPACethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate
SMILESC=C(C)C(=O)OCCNC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCC(=O)NCCCC[C@H](NC(=O)NCCOC(=O)C(=C)C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C40H68N6O12/c1-7-55-37(51)31(45-39(53)43-25-27-57-35(49)29(3)4)19-15-17-23-41-33(47)21-13-11-9-10-12-14-22-34(48)42-24-18-16-20-32(38(52)56-8-2)46-40(54)44-26-28-58-36(50)30(5)6/h31-32H,3,5,7-28H2,1-2,4,6H3,(H,41,47)(H,42,48)(H2,43,45,53)(H2,44,46,54)/t31-,32-/m0/s1
InChIKeyDLPZREXQPKXCRK-ACHIHNKUSA-N
MW825.01 g/mol
LogP3.38
Rot. Bonds33

About ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate

ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate (PubChem CID 101124924) has the molecular formula C40H68N6O12 and a molecular weight of 825.01 g/mol. Its IUPAC name is ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate
PubChem CID101124924
Molecular FormulaC40H68N6O12
Molecular Weight825.01 g/mol
Exact Mass824.49
IUPAC Nameethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate
SMILESC=C(C)C(=O)OCCNC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCC(=O)NCCCC[C@H](NC(=O)NCCOC(=O)C(=C)C)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C40H68N6O12/c1-7-55-37(51)31(45-39(53)43-25-27-57-35(49)29(3)4)19-15-17-23-41-33(47)21-13-11-9-10-12-14-22-34(48)42-24-18-16-20-32(38(52)56-8-2)46-40(54)44-26-28-58-36(50)30(5)6/h31-32H,3,5,7-28H2,1-2,4,6H3,(H,41,47)(H,42,48)(H2,43,45,53)(H2,44,46,54)/t31-,32-/m0/s1
InChIKeyDLPZREXQPKXCRK-ACHIHNKUSA-N
XLogP3.38
TPSA245.66 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.01
LogP ≤ 53.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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 ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate with MolForge

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Related Compounds

ethyl 6-(dodecanoylamino)-2-(10-pyridin-1-ium-1-yldecylcarbamoylamino)hexanoate
CID 23251862
dodecyl (2S)-2,6-bis(hexanoylamino)hexanoate
CID 18639397
2-[[(Z)-octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 132559697
decyl (2S)-2-[[2-[[(2S)-1-decoxy-6-(dodecanoylamino)-1-oxohexan-2-yl]amino]-2-oxoacetyl]amino]-6-(dodecanoylamino)hexanoate
CID 12983000
[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate
CID 161284474
(Z)-4-[[(2S)-6-(dodecanoylamino)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxobut-2-enoic acid
CID 59117599
2-[[(E)-12-(2-methylprop-2-enoyloxy)octadec-9-enoyl]amino]ethyl 2-methylprop-2-enoate
CID 102166829
10-[3-(2-methylprop-2-enoyloxy)propylamino]-10-oxodecanoic acid
CID 118143869
8-[3-(2-methylprop-2-enoyloxy)propylamino]-8-oxooctanoic acid
CID 118143504
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoic acid
CID 87085903
3-(5-aminopentanoylamino)propyl 2-methylprop-2-enoate
CID 118143712

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate?
The IUPAC name of ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate (CID 101124924) is ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate.
What is the SMILES notation for ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate?
The canonical SMILES for ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate is C=C(C)C(=O)OCCNC(=O)N[C@@H](CCCCNC(=O)CCCCCCCCC(=O)NCCCC[C@H](NC(=O)NCCOC(=O)C(=C)C)C(=O)OCC)C(=O)OCC.
What is the InChIKey of ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate?
The InChIKey is DLPZREXQPKXCRK-ACHIHNKUSA-N. The full InChI is InChI=1S/C40H68N6O12/c1-7-55-37(51)31(45-39(53)43-25-27-57-35(49)29(3)4)19-15-17-23-41-33(47)21-13-11-9-10-12-14-22-34(48)42-24-18-16-20-32(38(52)56-8-2)46-40(54)44-26-28-58-36(50)30(5)6/h31-32H,3,5,7-28H2,1-2,4,6H3,(H,41,47)(H,42,48)(H2,43,45,53)(H2,44,46,54)/t31-,32-/m0/s1.
What are the key properties of ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate?
ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate has a molecular weight of 825.01 g/mol, XLogP of 3.38, 33 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-[[10-[[(5S)-6-ethoxy-5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-6-oxohexyl]amino]-10-oxodecanoyl]amino]-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]hexanoate is sourced from PubChem (CID 101124924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).