tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate

C38H49N3O6 — CID 54472967

IUPACtert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@](O)(CCC(=O)N(CN1CCOCC1)[C@@H]1c2ccccc2C[C@@H]1O)Cc1ccccc1
InChIInChI=1S/C38H49N3O6/c1-37(2,3)47-36(44)39-33(24-28-12-6-4-7-13-28)38(45,26-29-14-8-5-9-15-29)19-18-34(43)41(27-40-20-22-46-23-21-40)35-31-17-11-10-16-30(31)25-32(35)42/h4-17,32-33,35,42,45H,18-27H2,1-3H3,(H,39,44)/t32-,33-,35+,38-/m0/s1
InChIKeyXJPANLQILZWXPM-BRHAKLGQSA-N
MW643.83 g/mol
LogP4.65
Rot. Bonds12

About tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 54472967) has the molecular formula C38H49N3O6 and a molecular weight of 643.83 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID54472967
Molecular FormulaC38H49N3O6
Molecular Weight643.83 g/mol
Exact Mass643.36
IUPAC Nametert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@](O)(CCC(=O)N(CN1CCOCC1)[C@@H]1c2ccccc2C[C@@H]1O)Cc1ccccc1
InChIInChI=1S/C38H49N3O6/c1-37(2,3)47-36(44)39-33(24-28-12-6-4-7-13-28)38(45,26-29-14-8-5-9-15-29)19-18-34(43)41(27-40-20-22-46-23-21-40)35-31-17-11-10-16-30(31)25-32(35)42/h4-17,32-33,35,42,45H,18-27H2,1-3H3,(H,39,44)/t32-,33-,35+,38-/m0/s1
InChIKeyXJPANLQILZWXPM-BRHAKLGQSA-N
XLogP4.65
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.83
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(3-morpholin-4-ylpropoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 90685405
tert-butyl N-[(2S,3S)-6-[(4-tert-butylphenyl)methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 54173964
tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 54042529
ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 54256518
tert-butyl N-[3-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-7-[4-(2-morpholin-4-ylethoxy)phenyl]-1-phenylheptan-2-yl]carbamate
CID 70056872
tert-butyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-[2-(triazol-1-yl)ethoxy]phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 54131537
tert-butyl N-(3-butyl-3-hydroxy-1-phenylheptan-2-yl)carbamate
CID 174995106
tert-butyl N-[(2S,3S)-6-[[4-[3-[bis(2-methoxyethyl)amino]propyl]phenyl]methyl-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
CID 54079543
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
3-benzyl-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 66922461
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-morpholin-4-ylbutanoate
CID 59414273
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 54472967) is tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@](O)(CCC(=O)N(CN1CCOCC1)[C@@H]1c2ccccc2C[C@@H]1O)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is XJPANLQILZWXPM-BRHAKLGQSA-N. The full InChI is InChI=1S/C38H49N3O6/c1-37(2,3)47-36(44)39-33(24-28-12-6-4-7-13-28)38(45,26-29-14-8-5-9-15-29)19-18-34(43)41(27-40-20-22-46-23-21-40)35-31-17-11-10-16-30(31)25-32(35)42/h4-17,32-33,35,42,45H,18-27H2,1-3H3,(H,39,44)/t32-,33-,35+,38-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 643.83 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-benzyl-3-hydroxy-6-[[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-(morpholin-4-ylmethyl)amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 54472967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).