ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate

C40H68N4O10 — CID 158542670

IUPACethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate
SMILESCC.CC.CCCN(CCOC)c1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.CCC[C@@H](C)NC(=O)Oc1ccc(N(CCC)CCOC)cc1
InChIInChI=1S/C18H26N2O7.C18H30N2O3.2C2H6/c1-3-10-20(11-12-26-2)13-4-6-14(7-5-13)27-18(25)19-15(17(23)24)8-9-16(21)22;1-5-7-15(3)19-18(21)23-17-10-8-16(9-11-17)20(12-6-2)13-14-22-4;2*1-2/h4-7,15H,3,8-12H2,1-2H3,(H,19,25)(H,21,22)(H,23,24);8-11,15H,5-7,12-14H2,1-4H3,(H,19,21);2*1-2H3/t2*15-;;/m01../s1
InChIKeyHOSIZURRNOKNKM-DJKJVLHMSA-N
MW765.00 g/mol
LogP7.83
Rot. Bonds22

About ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate

ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate (PubChem CID 158542670) has the molecular formula C40H68N4O10 and a molecular weight of 765.00 g/mol. Its IUPAC name is ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate.

Molecular Properties

Compound Nameethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate
PubChem CID158542670
Molecular FormulaC40H68N4O10
Molecular Weight765.00 g/mol
Exact Mass764.49
IUPAC Nameethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate
SMILESCC.CC.CCCN(CCOC)c1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.CCC[C@@H](C)NC(=O)Oc1ccc(N(CCC)CCOC)cc1
InChIInChI=1S/C18H26N2O7.C18H30N2O3.2C2H6/c1-3-10-20(11-12-26-2)13-4-6-14(7-5-13)27-18(25)19-15(17(23)24)8-9-16(21)22;1-5-7-15(3)19-18(21)23-17-10-8-16(9-11-17)20(12-6-2)13-14-22-4;2*1-2/h4-7,15H,3,8-12H2,1-2H3,(H,19,25)(H,21,22)(H,23,24);8-11,15H,5-7,12-14H2,1-4H3,(H,19,21);2*1-2H3/t2*15-;;/m01../s1
InChIKeyHOSIZURRNOKNKM-DJKJVLHMSA-N
XLogP7.83
TPSA176.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.00
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate with MolForge

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Related Compounds

2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 20812618
(2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane
CID 161406476
[4-[bis(2-methoxyethyl)amino]phenyl] N-pentan-2-ylcarbamate
CID 20812634
(2R)-2-[[4-[bis(2-iodoethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 59325911
(2S)-2-[[4-[2-chloroethyl(2-methylsulfonyloxyethyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 10671916
[4-[bis(2-methoxyethyl)amino]phenyl] acetate;ethane
CID 91153786
(2R)-2-[[4-[bis(2-chloroethyl)amino]-3-methylphenoxy]carbonylamino]pentanedioic acid
CID 70224531
(2S)-2-[[4-[[4-(dipropylamino)phenyl]carbamoyloxymethyl]phenyl]carbamoylamino]pentanedioic acid
CID 58617944
(2S)-5-(ethylamino)-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 176911525
(2S)-2-[[4-[bis(2-chloroethyl)amino]-2-methylphenoxy]carbonylamino]pentanedioic acid
CID 10740845
[4-[4-(dipropylamino)phenyl]phenyl] hydrogen carbonate
CID 167031138
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate?
The IUPAC name of ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate (CID 158542670) is ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate.
What is the SMILES notation for ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate?
The canonical SMILES for ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate is CC.CC.CCCN(CCOC)c1ccc(OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.CCC[C@@H](C)NC(=O)Oc1ccc(N(CCC)CCOC)cc1.
What is the InChIKey of ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate?
The InChIKey is HOSIZURRNOKNKM-DJKJVLHMSA-N. The full InChI is InChI=1S/C18H26N2O7.C18H30N2O3.2C2H6/c1-3-10-20(11-12-26-2)13-4-6-14(7-5-13)27-18(25)19-15(17(23)24)8-9-16(21)22;1-5-7-15(3)19-18(21)23-17-10-8-16(9-11-17)20(12-6-2)13-14-22-4;2*1-2/h4-7,15H,3,8-12H2,1-2H3,(H,19,25)(H,21,22)(H,23,24);8-11,15H,5-7,12-14H2,1-4H3,(H,19,21);2*1-2H3/t2*15-;;/m01../s1.
What are the key properties of ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate?
ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate has a molecular weight of 765.00 g/mol, XLogP of 7.83, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid;[4-[2-methoxyethyl(propyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate is sourced from PubChem (CID 158542670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).