tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C30H37N3O5 — CID 71720070

IUPACtert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C30H37N3O5/c1-6-19(2)26(28(36)31-24-13-9-11-21-10-7-8-12-23(21)24)33-27(35)25(32-29(37)38-30(3,4)5)18-20-14-16-22(34)17-15-20/h7-17,19,25-26,34H,6,18H2,1-5H3,(H,31,36)(H,32,37)(H,33,35)
InChIKeyNABCWKCPBBZGEN-UHFFFAOYSA-N
MW519.64 g/mol
LogP5.15
Rot. Bonds9

About tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 71720070) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID71720070
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Nametert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C30H37N3O5/c1-6-19(2)26(28(36)31-24-13-9-11-21-10-7-8-12-23(21)24)33-27(35)25(32-29(37)38-30(3,4)5)18-20-14-16-22(34)17-15-20/h7-17,19,25-26,34H,6,18H2,1-5H3,(H,31,36)(H,32,37)(H,33,35)
InChIKeyNABCWKCPBBZGEN-UHFFFAOYSA-N
XLogP5.15
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2R)-3-(1H-indol-3-yl)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 25034079
methyl (2S,3S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7032273
methyl (2R,3R)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7072710
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoyl]amino]propanoate
CID 102386415
tert-butyl N-[(3S)-1-(2-acetylanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 167063153
(2R)-2-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoylamino]propanoic acid
CID 70573239
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431259
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431258
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
2-[[2-[[4-amino-2-[[3-hydroxy-2-[[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 14278785
tert-butyl N-[1-oxo-3-phenyl-1-(2-propan-2-ylanilino)propan-2-yl]carbamate
CID 134100809
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 71720070) is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is NABCWKCPBBZGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-6-19(2)26(28(36)31-24-13-9-11-21-10-7-8-12-23(21)24)33-27(35)25(32-29(37)38-30(3,4)5)18-20-14-16-22(34)17-15-20/h7-17,19,25-26,34H,6,18H2,1-5H3,(H,31,36)(H,32,37)(H,33,35).
What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 519.64 g/mol, XLogP of 5.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[3-methyl-1-(naphthalen-1-ylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71720070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).