tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

C47H62N4O7 — CID 59555841

IUPACtert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@@H]1CN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)[C@@H](CCCO)CN1C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C47H62N4O7/c1-31(2)24-39-30-50(42(53)40(48-44(55)57-46(3,4)5)27-32-19-21-34-14-9-11-16-36(34)25-32)38(18-13-23-52)29-51(39)43(54)41(49-45(56)58-47(6,7)8)28-33-20-22-35-15-10-12-17-37(35)26-33/h9-12,14-17,19-22,25-26,31,38-41,52H,13,18,23-24,27-30H2,1-8H3,(H,48,55)(H,49,56)/t38-,39+,40+,41+/m0/s1
InChIKeyYJDRXSSXWNRZFF-HPVVNECPSA-N
MW795.03 g/mol
LogP7.79
Rot. Bonds13

About tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (PubChem CID 59555841) has the molecular formula C47H62N4O7 and a molecular weight of 795.03 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
PubChem CID59555841
Molecular FormulaC47H62N4O7
Molecular Weight795.03 g/mol
Exact Mass794.46
IUPAC Nametert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@@H]1CN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)[C@@H](CCCO)CN1C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C47H62N4O7/c1-31(2)24-39-30-50(42(53)40(48-44(55)57-46(3,4)5)27-32-19-21-34-14-9-11-16-36(34)25-32)38(18-13-23-52)29-51(39)43(54)41(49-45(56)58-47(6,7)8)28-33-20-22-35-15-10-12-17-37(35)26-33/h9-12,14-17,19-22,25-26,31,38-41,52H,13,18,23-24,27-30H2,1-8H3,(H,48,55)(H,49,56)/t38-,39+,40+,41+/m0/s1
InChIKeyYJDRXSSXWNRZFF-HPVVNECPSA-N
XLogP7.79
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.03
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11742416
2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 69168710
chloromethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986413
chloromethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 138986414
benzyl (2R)-1-[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylate
CID 10350118
tert-butyl N-[(2R)-1-[(2S)-4-[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-ethylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 58737094
tert-butyl N-[(2R)-1-(diethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 11624892
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
tert-butyl N-[(2R)-3-(4-fluorophenyl)-1-[(2S)-2-methyl-4-[(2S)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-3-oxopiperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 25130145
(2R)-2-amino-1-[(2S,5R)-4-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)-2-[3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 24810902
tert-butyl N-[(2S)-1-[(2S,4S)-4-amino-2-(naphthalen-2-ylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 139822241
2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane
CID 143624025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate (CID 59555841) is tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is CC(C)C[C@@H]1CN(C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)OC(C)(C)C)[C@@H](CCCO)CN1C(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is YJDRXSSXWNRZFF-HPVVNECPSA-N. The full InChI is InChI=1S/C47H62N4O7/c1-31(2)24-39-30-50(42(53)40(48-44(55)57-46(3,4)5)27-32-19-21-34-14-9-11-16-36(34)25-32)38(18-13-23-52)29-51(39)43(54)41(49-45(56)58-47(6,7)8)28-33-20-22-35-15-10-12-17-37(35)26-33/h9-12,14-17,19-22,25-26,31,38-41,52H,13,18,23-24,27-30H2,1-8H3,(H,48,55)(H,49,56)/t38-,39+,40+,41+/m0/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 795.03 g/mol, XLogP of 7.79, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 59555841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).