ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid

C42H62N6O14 — CID 157433634

IUPACethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid
SMILESCCOC(=O)C(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)NC(=O)OC.COC(=O)NC(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H33N3O7.C20H29N3O7/c1-6-31-19(27)17(25-20(28)30-5)13-9-10-14-18(26)23-15-11-7-8-12-16(15)24-21(29)32-22(2,3)4;1-20(2,3)30-19(28)22-14-10-6-5-9-13(14)21-16(24)12-8-7-11-15(17(25)26)23-18(27)29-4/h7-8,11-12,17H,6,9-10,13-14H2,1-5H3,(H,23,26)(H,24,29)(H,25,28);5-6,9-10,15H,7-8,11-12H2,1-4H3,(H,21,24)(H,22,28)(H,23,27)(H,25,26)
InChIKeyBQVLITFHMAGFKW-UHFFFAOYSA-N
MW874.99 g/mol
LogP7.16
Rot. Bonds19

About ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid

ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid (PubChem CID 157433634) has the molecular formula C42H62N6O14 and a molecular weight of 874.99 g/mol. Its IUPAC name is ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid.

Molecular Properties

Compound Nameethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid
PubChem CID157433634
Molecular FormulaC42H62N6O14
Molecular Weight874.99 g/mol
Exact Mass874.43
IUPAC Nameethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid
SMILESCCOC(=O)C(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)NC(=O)OC.COC(=O)NC(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H33N3O7.C20H29N3O7/c1-6-31-19(27)17(25-20(28)30-5)13-9-10-14-18(26)23-15-11-7-8-12-16(15)24-21(29)32-22(2,3)4;1-20(2,3)30-19(28)22-14-10-6-5-9-13(14)21-16(24)12-8-7-11-15(17(25)26)23-18(27)29-4/h7-8,11-12,17H,6,9-10,13-14H2,1-5H3,(H,23,26)(H,24,29)(H,25,28);5-6,9-10,15H,7-8,11-12H2,1-4H3,(H,21,24)(H,22,28)(H,23,27)(H,25,26)
InChIKeyBQVLITFHMAGFKW-UHFFFAOYSA-N
XLogP7.16
TPSA275.12 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500874.99
LogP ≤ 57.16
H-Bond Donors ≤ 57
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'}

Analyze ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid with MolForge

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Related Compounds

tert-butyl N-[2-[[7-(3-cyclopropyloxyanilino)-6-(ethoxycarbonylamino)-7-oxoheptanoyl]amino]phenyl]carbamate;3-cyclopropyloxyaniline;2-(ethoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid
CID 161131615
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoate
CID 100981195
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid?
The IUPAC name of ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid (CID 157433634) is ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid.
What is the SMILES notation for ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid?
The canonical SMILES for ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid is CCOC(=O)C(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)NC(=O)OC.COC(=O)NC(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid?
The InChIKey is BQVLITFHMAGFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O7.C20H29N3O7/c1-6-31-19(27)17(25-20(28)30-5)13-9-10-14-18(26)23-15-11-7-8-12-16(15)24-21(29)32-22(2,3)4;1-20(2,3)30-19(28)22-14-10-6-5-9-13(14)21-16(24)12-8-7-11-15(17(25)26)23-18(27)29-4/h7-8,11-12,17H,6,9-10,13-14H2,1-5H3,(H,23,26)(H,24,29)(H,25,28);5-6,9-10,15H,7-8,11-12H2,1-4H3,(H,21,24)(H,22,28)(H,23,27)(H,25,26).
What are the key properties of ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid?
ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid has a molecular weight of 874.99 g/mol, XLogP of 7.16, 19 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoate;2-(methoxycarbonylamino)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-7-oxoheptanoic acid is sourced from PubChem (CID 157433634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).