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

C34H43N3O7 — CID 5327570

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C34H43N3O7/c1-34(2,3)44-33(42)36-27(19-22-9-5-4-6-10-22)31(40)30(35-21-23-13-15-25(16-14-23)43-18-17-38)32(41)37-29-26-12-8-7-11-24(26)20-28(29)39/h4-16,27-31,35,38-40H,17-21H2,1-3H3,(H,36,42)(H,37,41)/t27-,28+,29-,30+,31+/m0/s1
InChIKeyVNLINLIDWTTYAX-JWXZHISWSA-N
MW605.73 g/mol
LogP2.79
Rot. Bonds13

About 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

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 (PubChem CID 5327570) has the molecular formula C34H43N3O7 and a molecular weight of 605.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID5327570
Molecular FormulaC34H43N3O7
Molecular Weight605.73 g/mol
Exact Mass605.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C34H43N3O7/c1-34(2,3)44-33(42)36-27(19-22-9-5-4-6-10-22)31(40)30(35-21-23-13-15-25(16-14-23)43-18-17-38)32(41)37-29-26-12-8-7-11-24(26)20-28(29)39/h4-16,27-31,35,38-40H,17-21H2,1-3H3,(H,36,42)(H,37,41)/t27-,28+,29-,30+,31+/m0/s1
InChIKeyVNLINLIDWTTYAX-JWXZHISWSA-N
XLogP2.79
TPSA149.38 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 52.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-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
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)-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
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
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)-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,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
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,3S,5R)-1-cyclohexyl-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-5-[[4-(2-phosphonooxyethoxy)phenyl]methyl]hexan-2-yl]carbamate
CID 70059609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(OCCO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of 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?
The InChIKey is VNLINLIDWTTYAX-JWXZHISWSA-N. The full InChI is InChI=1S/C34H43N3O7/c1-34(2,3)44-33(42)36-27(19-22-9-5-4-6-10-22)31(40)30(35-21-23-13-15-25(16-14-23)43-18-17-38)32(41)37-29-26-12-8-7-11-24(26)20-28(29)39/h4-16,27-31,35,38-40H,17-21H2,1-3H3,(H,36,42)(H,37,41)/t27-,28+,29-,30+,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.73 g/mol, XLogP of 2.79, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5327570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).