tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate

C47H59N7O11 — CID 155074485

IUPACtert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)nc1
InChIInChI=1S/C47H59N7O11/c1-31(2)26-39(52-44(58)41(55)38(27-32-10-7-6-8-11-32)54-46(59)65-47(3,4)5)42(56)49-18-19-60-20-21-61-22-23-62-24-25-63-35-14-15-36(50-30-35)43(57)51-34-13-16-40-37(28-34)53-45(64-40)33-12-9-17-48-29-33/h6-17,28-31,38-39,41,55H,18-27H2,1-5H3,(H,49,56)(H,51,57)(H,52,58)(H,54,59)
InChIKeyMZDBCGMDEKZQJC-UHFFFAOYSA-N
MW898.03 g/mol
LogP5.11
Rot. Bonds25

About tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 155074485) has the molecular formula C47H59N7O11 and a molecular weight of 898.03 g/mol. Its IUPAC name is tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID155074485
Molecular FormulaC47H59N7O11
Molecular Weight898.03 g/mol
Exact Mass897.43
IUPAC Nametert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)nc1
InChIInChI=1S/C47H59N7O11/c1-31(2)26-39(52-44(58)41(55)38(27-32-10-7-6-8-11-32)54-46(59)65-47(3,4)5)42(56)49-18-19-60-20-21-61-22-23-62-24-25-63-35-14-15-36(50-30-35)43(57)51-34-13-16-40-37(28-34)53-45(64-40)33-12-9-17-48-29-33/h6-17,28-31,38-39,41,55H,18-27H2,1-5H3,(H,49,56)(H,51,57)(H,52,58)(H,54,59)
InChIKeyMZDBCGMDEKZQJC-UHFFFAOYSA-N
XLogP5.11
TPSA234.59 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.03
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate with MolForge

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Related Compounds

(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 11200656
tert-butyl N-[(2S)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-[4-(2-pyridin-3-yloxyethoxy)phenyl]butan-2-yl]carbamate
CID 57213628
(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamic acid
CID 175414286
tert-butyl N-[4-oxo-4-[4-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)oxymethyl]-3-pyridinyl]oxy]ethoxy]piperidin-1-yl]butyl]carbamate
CID 177055546
tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoate
CID 13267555
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
methyl (2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]pentanoate
CID 177426606
N-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]pyridine-3-carboxamide
CID 2217662
tert-butyl N-[(2R,3S)-3-hydroxy-4-[[(1S)-3-methyl-1-(2H-tetrazol-5-yl)butyl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate
CID 172569198
tert-butyl N-[(2S)-4-methyl-1-oxo-1-[(2-oxo-3-phenylchromen-7-yl)amino]pentan-2-yl]carbamate
CID 22823403
tert-butyl N-[(2S)-1-[[(2R)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743989
tert-butyl N-[(2S)-1-[[(2S)-1-(2-hydroxyethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 68743211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate (CID 155074485) is tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate is CC(C)CC(NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCOCCOCCOCCOc1ccc(C(=O)Nc2ccc3oc(-c4cccnc4)nc3c2)nc1.
What is the InChIKey of tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is MZDBCGMDEKZQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N7O11/c1-31(2)26-39(52-44(58)41(55)38(27-32-10-7-6-8-11-32)54-46(59)65-47(3,4)5)42(56)49-18-19-60-20-21-61-22-23-62-24-25-63-35-14-15-36(50-30-35)43(57)51-34-13-16-40-37(28-34)53-45(64-40)33-12-9-17-48-29-33/h6-17,28-31,38-39,41,55H,18-27H2,1-5H3,(H,49,56)(H,51,57)(H,52,58)(H,54,59).
What are the key properties of tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 898.03 g/mol, XLogP of 5.11, 25 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-hydroxy-4-[[4-methyl-1-oxo-1-[2-[2-[2-[2-[[6-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamoyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethylamino]pentan-2-yl]amino]-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 155074485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).