methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate

C40H52N2O8 — CID 177254517

IUPACmethyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate
SMILESCOC(=O)C=CCCCCCCCCC(=O)N[C@H](C(=O)NCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@@H](C)O
InChIInChI=1S/C40H52N2O8/c1-30(43)38(42-36(44)18-14-9-7-5-6-8-10-15-19-37(45)49-4)39(46)41-28-29-50-40(31-16-12-11-13-17-31,32-20-24-34(47-2)25-21-32)33-22-26-35(48-3)27-23-33/h11-13,15-17,19-27,30,38,43H,5-10,14,18,28-29H2,1-4H3,(H,41,46)(H,42,44)/t30-,38+/m1/s1
InChIKeyJUBAXKZMTUEGKI-KLFBTDGFSA-N
MW688.86 g/mol
LogP5.84
Rot. Bonds22

About methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate

methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate (PubChem CID 177254517) has the molecular formula C40H52N2O8 and a molecular weight of 688.86 g/mol. Its IUPAC name is methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate.

Molecular Properties

Compound Namemethyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate
PubChem CID177254517
Molecular FormulaC40H52N2O8
Molecular Weight688.86 g/mol
Exact Mass688.37
IUPAC Namemethyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate
SMILESCOC(=O)C=CCCCCCCCCC(=O)N[C@H](C(=O)NCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@@H](C)O
InChIInChI=1S/C40H52N2O8/c1-30(43)38(42-36(44)18-14-9-7-5-6-8-10-15-19-37(45)49-4)39(46)41-28-29-50-40(31-16-12-11-13-17-31,32-20-24-34(47-2)25-21-32)33-22-26-35(48-3)27-23-33/h11-13,15-17,19-27,30,38,43H,5-10,14,18,28-29H2,1-4H3,(H,41,46)(H,42,44)/t30-,38+/m1/s1
InChIKeyJUBAXKZMTUEGKI-KLFBTDGFSA-N
XLogP5.84
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.86
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate with MolForge

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Related Compounds

6-amino-N-[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxybutan-2-yl]hexanamide
CID 68809639
12-[bis(4-methoxyphenyl)-phenylmethoxy]dodecanamide
CID 141366713
(E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol
CID 68745223
N-[4-[bis(4-methoxyphenyl)-phenylmethoxy]butyl]-9-hydroxy-4-oxononanamide
CID 158860179
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
6-[4-[(4-methoxyphenyl)-diphenylmethoxy]but-2-enoxy]hexanoic acid
CID 54451752
[4-[[1-[[1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-1-oxo-6-[4-(trimethylazaniumyl)butanoylamino]hexan-2-yl]amino]-4-oxobutyl]-trimethylazanium
CID 177234383
2-[2-(6-hydroxyhexanoyl)hydrazinyl]acetic acid;4-methoxy-2-[(4-methoxyphenyl)-diphenylmethoxy]butanamide
CID 131741574
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
N-[(E,2S,3R)-3-hydroxy-1-trityloxydodec-4-en-2-yl]hexanamide
CID 10721521
3-[2-[tris(4-methoxyphenyl)methoxy]ethylamino]propanoic acid
CID 71739591

Frequently Asked Questions

What is the IUPAC name of methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate?
The IUPAC name of methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate (CID 177254517) is methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate.
What is the SMILES notation for methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate?
The canonical SMILES for methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate is COC(=O)C=CCCCCCCCCC(=O)N[C@H](C(=O)NCCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)[C@@H](C)O.
What is the InChIKey of methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate?
The InChIKey is JUBAXKZMTUEGKI-KLFBTDGFSA-N. The full InChI is InChI=1S/C40H52N2O8/c1-30(43)38(42-36(44)18-14-9-7-5-6-8-10-15-19-37(45)49-4)39(46)41-28-29-50-40(31-16-12-11-13-17-31,32-20-24-34(47-2)25-21-32)33-22-26-35(48-3)27-23-33/h11-13,15-17,19-27,30,38,43H,5-10,14,18,28-29H2,1-4H3,(H,41,46)(H,42,44)/t30-,38+/m1/s1.
What are the key properties of methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate?
methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate has a molecular weight of 688.86 g/mol, XLogP of 5.84, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-[[(2S,3R)-1-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethylamino]-3-hydroxy-1-oxobutan-2-yl]amino]-12-oxododec-2-enoate is sourced from PubChem (CID 177254517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).