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

C40H70N4O10 — CID 161406476

IUPAC(2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane
SMILESCC.CC.CCC[C@@H](C)NC(=O)Oc1ccc(N(CCOC)CCOC)cc1.CCC[C@H](NC(=O)Oc1ccc(N(CCOC)CCOC)cc1)C(=O)O
InChIInChI=1S/C18H28N2O6.C18H30N2O4.2C2H6/c1-4-5-16(17(21)22)19-18(23)26-15-8-6-14(7-9-15)20(10-12-24-2)11-13-25-3;1-5-6-15(2)19-18(21)24-17-9-7-16(8-10-17)20(11-13-22-3)12-14-23-4;2*1-2/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,23)(H,21,22);7-10,15H,5-6,11-14H2,1-4H3,(H,19,21);2*1-2H3/t16-;15-;;/m01../s1
InChIKeyVUXFPGAYDFKWPY-FYPZCNTFSA-N
MW767.02 g/mol
LogP7.24
Rot. Bonds23

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

(2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane (PubChem CID 161406476) has the molecular formula C40H70N4O10 and a molecular weight of 767.02 g/mol. Its IUPAC name is (2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane.

Molecular Properties

Compound Name(2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane
PubChem CID161406476
Molecular FormulaC40H70N4O10
Molecular Weight767.02 g/mol
Exact Mass766.51
IUPAC Name(2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane
SMILESCC.CC.CCC[C@@H](C)NC(=O)Oc1ccc(N(CCOC)CCOC)cc1.CCC[C@H](NC(=O)Oc1ccc(N(CCOC)CCOC)cc1)C(=O)O
InChIInChI=1S/C18H28N2O6.C18H30N2O4.2C2H6/c1-4-5-16(17(21)22)19-18(23)26-15-8-6-14(7-9-15)20(10-12-24-2)11-13-25-3;1-5-6-15(2)19-18(21)24-17-9-7-16(8-10-17)20(11-13-22-3)12-14-23-4;2*1-2/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,23)(H,21,22);7-10,15H,5-6,11-14H2,1-4H3,(H,19,21);2*1-2H3/t16-;15-;;/m01../s1
InChIKeyVUXFPGAYDFKWPY-FYPZCNTFSA-N
XLogP7.24
TPSA157.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.02
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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
[4-[bis(2-methoxyethyl)amino]phenyl] N-pentan-2-ylcarbamate
CID 20812634
2-[[4-[2-methoxyethyl(propyl)amino]phenoxy]carbonylamino]pentanedioic acid
CID 20812618
[4-[bis(2-methoxyethyl)amino]phenyl] acetate;ethane
CID 91153786
(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
2-[bis(2-methoxyethyl)carbamoylamino]pentanoic acid
CID 61418362
2-(3-methoxypropanoylamino)pentanoic acid
CID 62589483
(2S)-5-(ethylamino)-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 176911525
4-methoxy-2-(2-methylpentanoylamino)butanoic acid
CID 62478938
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
3-(4-methoxy-N-pentylanilino)-2-methylpropanoic acid
CID 82318188

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane?
The IUPAC name of (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) is (2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane.
What is the SMILES notation for (2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane?
The canonical SMILES for (2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane is CC.CC.CCC[C@@H](C)NC(=O)Oc1ccc(N(CCOC)CCOC)cc1.CCC[C@H](NC(=O)Oc1ccc(N(CCOC)CCOC)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane?
The InChIKey is VUXFPGAYDFKWPY-FYPZCNTFSA-N. The full InChI is InChI=1S/C18H28N2O6.C18H30N2O4.2C2H6/c1-4-5-16(17(21)22)19-18(23)26-15-8-6-14(7-9-15)20(10-12-24-2)11-13-25-3;1-5-6-15(2)19-18(21)24-17-9-7-16(8-10-17)20(11-13-22-3)12-14-23-4;2*1-2/h6-9,16H,4-5,10-13H2,1-3H3,(H,19,23)(H,21,22);7-10,15H,5-6,11-14H2,1-4H3,(H,19,21);2*1-2H3/t16-;15-;;/m01../s1.
What are the key properties of (2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane?
(2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane has a molecular weight of 767.02 g/mol, XLogP of 7.24, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[bis(2-methoxyethyl)amino]phenoxy]carbonylamino]pentanoic acid;[4-[bis(2-methoxyethyl)amino]phenyl] N-[(2R)-pentan-2-yl]carbamate;ethane is sourced from PubChem (CID 161406476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).