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

C60H82N8O15 — CID 161131615

IUPACtert-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
SMILESCCOC(=O)NC(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)Nc1cccc(OC2CC2)c1.CCOC(=O)NC(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)O.Nc1cccc(OC2CC2)c1
InChIInChI=1S/C30H40N4O7.C21H31N3O7.C9H11NO/c1-5-39-28(37)34-25(27(36)31-20-11-10-12-22(19-20)40-21-17-18-21)15-8-9-16-26(35)32-23-13-6-7-14-24(23)33-29(38)41-30(2,3)4;1-5-30-19(28)24-16(18(26)27)12-8-9-13-17(25)22-14-10-6-7-11-15(14)23-20(29)31-21(2,3)4;10-7-2-1-3-9(6-7)11-8-4-5-8/h6-7,10-14,19,21,25H,5,8-9,15-18H2,1-4H3,(H,31,36)(H,32,35)(H,33,38)(H,34,37);6-7,10-11,16H,5,8-9,12-13H2,1-4H3,(H,22,25)(H,23,29)(H,24,28)(H,26,27);1-3,6,8H,4-5,10H2
InChIKeyUMGOJJMCVWNTCV-UHFFFAOYSA-N
MW1155.36 g/mol
LogP11.37
Rot. Bonds25

About 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

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 (PubChem CID 161131615) has the molecular formula C60H82N8O15 and a molecular weight of 1155.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161131615
Molecular FormulaC60H82N8O15
Molecular Weight1155.36 g/mol
Exact Mass1154.59
IUPAC Nametert-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
SMILESCCOC(=O)NC(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)Nc1cccc(OC2CC2)c1.CCOC(=O)NC(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)O.Nc1cccc(OC2CC2)c1
InChIInChI=1S/C30H40N4O7.C21H31N3O7.C9H11NO/c1-5-39-28(37)34-25(27(36)31-20-11-10-12-22(19-20)40-21-17-18-21)15-8-9-16-26(35)32-23-13-6-7-14-24(23)33-29(38)41-30(2,3)4;1-5-30-19(28)24-16(18(26)27)12-8-9-13-17(25)22-14-10-6-7-11-15(14)23-20(29)31-21(2,3)4;10-7-2-1-3-9(6-7)11-8-4-5-8/h6-7,10-14,19,21,25H,5,8-9,15-18H2,1-4H3,(H,31,36)(H,32,35)(H,33,38)(H,34,37);6-7,10-11,16H,5,8-9,12-13H2,1-4H3,(H,22,25)(H,23,29)(H,24,28)(H,26,27);1-3,6,8H,4-5,10H2
InChIKeyUMGOJJMCVWNTCV-UHFFFAOYSA-N
XLogP11.37
TPSA322.40 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001155.36
LogP ≤ 511.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[7-(2-aminoanilino)-1-(3-cyclopropyloxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
CID 139368315
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
[7-(2-aminoanilino)-1-(3-ethoxyanilino)-1,7-dioxoheptan-2-yl]carbamic acid
CID 139368334
ethyl N-[7-(2-aminoanilino)-1-[3-(1,1-difluoroethyl)anilino]-1,7-dioxoheptan-2-yl]carbamate
CID 139378186
ethyl N-[1-(2-aminoanilino)-7-(3-bromoanilino)-1,7-dioxoheptan-2-yl]carbamate
CID 139377808
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(3-phenoxyanilino)heptyl]boronic acid
CID 42637220
tert-butyl N-[1-oxo-1-(3-phenoxyanilino)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-yl]carbamate
CID 42637652
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoic acid
CID 155885833
tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
(2S)-5-(4-aminoanilino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 67887229

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)NC(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)Nc1cccc(OC2CC2)c1.CCOC(=O)NC(CCCCC(=O)Nc1ccccc1NC(=O)OC(C)(C)C)C(=O)O.Nc1cccc(OC2CC2)c1.
What is the InChIKey of 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?
The InChIKey is UMGOJJMCVWNTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O7.C21H31N3O7.C9H11NO/c1-5-39-28(37)34-25(27(36)31-20-11-10-12-22(19-20)40-21-17-18-21)15-8-9-16-26(35)32-23-13-6-7-14-24(23)33-29(38)41-30(2,3)4;1-5-30-19(28)24-16(18(26)27)12-8-9-13-17(25)22-14-10-6-7-11-15(14)23-20(29)31-21(2,3)4;10-7-2-1-3-9(6-7)11-8-4-5-8/h6-7,10-14,19,21,25H,5,8-9,15-18H2,1-4H3,(H,31,36)(H,32,35)(H,33,38)(H,34,37);6-7,10-11,16H,5,8-9,12-13H2,1-4H3,(H,22,25)(H,23,29)(H,24,28)(H,26,27);1-3,6,8H,4-5,10H2.
What are the key properties of 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?
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 has a molecular weight of 1155.36 g/mol, XLogP of 11.37, 25 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161131615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).