tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

C36H46N2O6 — CID 5479360

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C36H46N2O6/c1-36(2,3)44-35(43)37-30(21-25-10-5-4-6-11-25)31(40)23-28(20-26-17-15-24(16-18-26)12-9-19-39)34(42)38-33-29-14-8-7-13-27(29)22-32(33)41/h4-8,10-11,13-18,28,30-33,39-41H,9,12,19-23H2,1-3H3,(H,37,43)(H,38,42)/t28-,30+,31+,32-,33+/m1/s1
InChIKeyACDSTTDXRYHRGH-IROHOENBSA-N
MW602.77 g/mol
LogP4.43
Rot. Bonds13

About tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 5479360) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID5479360
Molecular FormulaC36H46N2O6
Molecular Weight602.77 g/mol
Exact Mass602.34
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C36H46N2O6/c1-36(2,3)44-35(43)37-30(21-25-10-5-4-6-11-25)31(40)23-28(20-26-17-15-24(16-18-26)12-9-19-39)34(42)38-33-29-14-8-7-13-27(29)22-32(33)41/h4-8,10-11,13-18,28,30-33,39-41H,9,12,19-23H2,1-3H3,(H,37,43)(H,38,42)/t28-,30+,31+,32-,33+/m1/s1
InChIKeyACDSTTDXRYHRGH-IROHOENBSA-N
XLogP4.43
TPSA128.12 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.77
LogP ≤ 54.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,5R)-5-[[4-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]methyl]-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 6326379
tert-butyl N-[(2S,3S,5R)-5-[[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]methyl]-3-hydroxy-6-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479388
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-[2-(4-oxidomorpholin-4-ium-4-yl)ethoxy]phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 5479389
tert-butyl N-[(2S,3S,5R)-5-[[(1R,2S,3R)-2,3-dihydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3-hydroxy-1,8-diphenyloctan-2-yl]carbamate
CID 73345198
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
2-(2-methoxyethoxy)ethyl N-[3-hydroxy-6-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-5-[[4-(2-methoxyethoxy)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate
CID 70059510
tert-butyl N-[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-hydroxyethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]carbamate
CID 5327570
tert-butyl N-[(2S,3R,4R)-4-[[4-(acetamidomethyl)phenyl]methylamino]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxo-1-phenylpentan-2-yl]carbamate
CID 5327572
tert-butyl N-[(2S,3S,5R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-8-phenyloct-7-en-2-yl]carbamate
CID 70056685
tert-butyl (3R,4S,6S)-3-benzyl-4-hydroxy-7-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-[(4-hydroxyphenyl)methyl]-7-oxoheptanoate
CID 67770599
3-benzyl-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 66922461
(2R,6R)-2,6-dibenzyl-4-hydroxy-N,N'-bis[(2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]heptanediamide
CID 59923169

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 5479360) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(CCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is ACDSTTDXRYHRGH-IROHOENBSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-36(2,3)44-35(43)37-30(21-25-10-5-4-6-11-25)31(40)23-28(20-26-17-15-24(16-18-26)12-9-19-39)34(42)38-33-29-14-8-7-13-27(29)22-32(33)41/h4-8,10-11,13-18,28,30-33,39-41H,9,12,19-23H2,1-3H3,(H,37,43)(H,38,42)/t28-,30+,31+,32-,33+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 602.77 g/mol, XLogP of 4.43, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-[[4-(3-hydroxypropyl)phenyl]methyl]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 5479360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).