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

C35H44N4O6 — CID 5327572

IUPACtert-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
SMILESCC(=O)NCc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H44N4O6/c1-22(40)36-20-24-14-16-25(17-15-24)21-37-31(33(43)39-30-27-13-9-8-12-26(27)19-29(30)41)32(42)28(18-23-10-6-5-7-11-23)38-34(44)45-35(2,3)4/h5-17,28-32,37,41-42H,18-21H2,1-4H3,(H,36,40)(H,38,44)(H,39,43)/t28-,29+,30-,31+,32+/m0/s1
InChIKeyJINBNBDWOWBTIS-KVUXJRKHSA-N
MW616.76 g/mol
LogP3.05
Rot. Bonds12

About 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

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 (PubChem CID 5327572) has the molecular formula C35H44N4O6 and a molecular weight of 616.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID5327572
Molecular FormulaC35H44N4O6
Molecular Weight616.76 g/mol
Exact Mass616.33
IUPAC Nametert-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
SMILESCC(=O)NCc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H44N4O6/c1-22(40)36-20-24-14-16-25(17-15-24)21-37-31(33(43)39-30-27-13-9-8-12-26(27)19-29(30)41)32(42)28(18-23-10-6-5-7-11-23)38-34(44)45-35(2,3)4/h5-17,28-32,37,41-42H,18-21H2,1-4H3,(H,36,40)(H,38,44)(H,39,43)/t28-,29+,30-,31+,32+/m0/s1
InChIKeyJINBNBDWOWBTIS-KVUXJRKHSA-N
XLogP3.05
TPSA149.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 53.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 5327580
3-benzyl-4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 66922461
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
benzyl N-[(2S)-1-[[(2S,3R,4R)-3-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxo-1-phenylpentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 5327592
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,3R)-4-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 139979293
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-[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)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NCc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is JINBNBDWOWBTIS-KVUXJRKHSA-N. The full InChI is InChI=1S/C35H44N4O6/c1-22(40)36-20-24-14-16-25(17-15-24)21-37-31(33(43)39-30-27-13-9-8-12-26(27)19-29(30)41)32(42)28(18-23-10-6-5-7-11-23)38-34(44)45-35(2,3)4/h5-17,28-32,37,41-42H,18-21H2,1-4H3,(H,36,40)(H,38,44)(H,39,43)/t28-,29+,30-,31+,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 616.76 g/mol, XLogP of 3.05, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5327572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).