6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate

C54H98N4O12 — CID 91112638

IUPAC6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate
SMILESC/C=C/C(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O.CNC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C33H58N2O7.C21H40N2O5/c1-7-18-30(37)34-28(23-25(2)3)32(39)41-21-16-12-13-17-22-42-33(40)29(24-26(4)5)35-31(38)20-15-11-9-8-10-14-19-27(6)36;1-15(2)13-18(22-6)20(25)27-11-9-7-8-10-12-28-21(26)19(14-16(3)4)23-17(5)24/h7,18,25-26,28-29H,8-17,19-24H2,1-6H3,(H,34,37)(H,35,38);15-16,18-19,22H,7-14H2,1-6H3,(H,23,24)/b18-7+;
InChIKeyYMRHDLLYIYNCBF-CWSPIBBISA-N
MW995.39 g/mol
LogP8.80
Rot. Bonds40

About 6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate

6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate (PubChem CID 91112638) has the molecular formula C54H98N4O12 and a molecular weight of 995.39 g/mol. Its IUPAC name is 6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate.

Molecular Properties

Compound Name6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate
PubChem CID91112638
Molecular FormulaC54H98N4O12
Molecular Weight995.39 g/mol
Exact Mass994.72
IUPAC Name6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate
SMILESC/C=C/C(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O.CNC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(C)=O
InChIInChI=1S/C33H58N2O7.C21H40N2O5/c1-7-18-30(37)34-28(23-25(2)3)32(39)41-21-16-12-13-17-22-42-33(40)29(24-26(4)5)35-31(38)20-15-11-9-8-10-14-19-27(6)36;1-15(2)13-18(22-6)20(25)27-11-9-7-8-10-12-28-21(26)19(14-16(3)4)23-17(5)24/h7,18,25-26,28-29H,8-17,19-24H2,1-6H3,(H,34,37)(H,35,38);15-16,18-19,22H,7-14H2,1-6H3,(H,23,24)/b18-7+;
InChIKeyYMRHDLLYIYNCBF-CWSPIBBISA-N
XLogP8.80
TPSA221.60 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.39
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate with MolForge

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Related Compounds

octyl (2S)-2-acetamido-4-methylpentanoate
CID 176909899
[4-[2-[(4-acetylcyclohexanecarbonyl)amino]-4-methylpentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate;[4-[4-methyl-2-(6-oxoheptanoylamino)pentanoyl]oxycyclohexyl] 4-methyl-2-(methylamino)pentanoate
CID 158314022
benzyl 2-(methylamino)-6-(6-oxohexanoylamino)hexanoate;6-[4-methyl-2-(8-oxononanoylamino)pentanoyl]oxyhexyl 4-methyl-2-(methylamino)pentanoate
CID 90932474
6-[4-methyl-2-(nonanoylamino)pentanoyl]oxyhexyl 2-(2-methylpropyl)-4-oxoheptanoate
CID 158538535
methyl (2S)-4-methyl-2-(4-oxopentanoylamino)pentanoate
CID 11973839
zinc;bis(6-[2-[[10-[[6,6-dihydroxy-5-(methylamino)hexyl]amino]-10-oxodecanoyl]amino]pentanoyloxy]hexyl 2-(10-oxoundecanoylamino)pentanoate);2-(methylamino)-6-[[10-[[4-methyl-1-oxo-1-[6-[2-(10-oxoundecanoylamino)pentanoyloxy]hexoxy]pentan-2-yl]amino]-10-oxodecanoyl]amino]hexanoic acid;zinc;dihydrate
CID 159488636
2-[[(E)-but-2-enoyl]amino]-4-methylpentanoic acid
CID 24699814
methyl 4-methyl-2-(tridecanoylamino)pentanoate
CID 19368983
(3S)-3-(hexadecanoylamino)-4-(18-methylnonadecoxy)-4-oxobutanoic acid
CID 141331869
(3S)-4-(10-methylundecoxy)-4-oxo-3-(tridecanoylamino)butanoic acid
CID 141331793
(3S)-3-(hexadecanoylamino)-4-(10-methylundecoxy)-4-oxobutanoic acid
CID 140617859
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
CID 11667830

Frequently Asked Questions

What is the IUPAC name of 6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate?
The IUPAC name of 6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate (CID 91112638) is 6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate.
What is the SMILES notation for 6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate?
The canonical SMILES for 6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate is C/C=C/C(=O)NC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(=O)CCCCCCCCC(C)=O.CNC(CC(C)C)C(=O)OCCCCCCOC(=O)C(CC(C)C)NC(C)=O.
What is the InChIKey of 6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate?
The InChIKey is YMRHDLLYIYNCBF-CWSPIBBISA-N. The full InChI is InChI=1S/C33H58N2O7.C21H40N2O5/c1-7-18-30(37)34-28(23-25(2)3)32(39)41-21-16-12-13-17-22-42-33(40)29(24-26(4)5)35-31(38)20-15-11-9-8-10-14-19-27(6)36;1-15(2)13-18(22-6)20(25)27-11-9-7-8-10-12-28-21(26)19(14-16(3)4)23-17(5)24/h7,18,25-26,28-29H,8-17,19-24H2,1-6H3,(H,34,37)(H,35,38);15-16,18-19,22H,7-14H2,1-6H3,(H,23,24)/b18-7+;.
What are the key properties of 6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate?
6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate has a molecular weight of 995.39 g/mol, XLogP of 8.80, 40 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-acetamido-4-methylpentanoyl)oxyhexyl 4-methyl-2-(methylamino)pentanoate;6-[2-[[(E)-but-2-enoyl]amino]-4-methylpentanoyl]oxyhexyl 4-methyl-2-(10-oxoundecanoylamino)pentanoate is sourced from PubChem (CID 91112638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).