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

C39H51N3O6S — CID 6326380

IUPACtert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCSCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C39H51N3O6S/c1-39(2,3)48-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)47-20-17-42-18-21-49-22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
InChIKeyZFGRKMRYECPSSS-AIIVFDHXSA-N
MW689.92 g/mol
LogP4.93
Rot. Bonds14

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

tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate (PubChem CID 6326380) has the molecular formula C39H51N3O6S and a molecular weight of 689.92 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]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-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]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate
PubChem CID6326380
Molecular FormulaC39H51N3O6S
Molecular Weight689.92 g/mol
Exact Mass689.35
IUPAC Nametert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCSCC2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C39H51N3O6S/c1-39(2,3)48-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)47-20-17-42-18-21-49-22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/m1/s1
InChIKeyZFGRKMRYECPSSS-AIIVFDHXSA-N
XLogP4.93
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.92
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

L 689502
CID 5464037
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(4-hydroxyphenyl)methyl]-1-phenylpentan-2-yl]carbamate
CID 5479357
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-5-[(2E)-3-(4-hydroxyphenyl)prop-2-en-1-yl]-1-phenylpentan-2-yl]carbamate
CID 6326387
tert-butyl N-[(2S,3S,5R)-5-{[4-(benzyloxy)phenyl]methyl}-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479375
tert-butyl N-[(2S,3S,5R)-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]pentan-2-yl]carbamate
CID 5479377
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-{4-[2-(morpholin-4-yl)ethoxy]phenyl}pentan-2-yl]carbamate
CID 5479378
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-(4-hydroxyphenyl)pentan-2-yl]carbamate
CID 6326375
tert-butyl N-[(2S,3S,5R)-5-[(4-{2-[bis(2-methoxyethyl)amino]ethoxy}phenyl)methyl]-3-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 6326379
tert-butyl N-[(1S,2S,4R)-1-benzyl-2-hydroxy-4-[[4-(2-hydroxyethoxy)phenyl]methyl]-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]carbamate
CID 6326384
tert-butyl N-[(1S,2S,4R)-1-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-4-[[4-(2-morpholino-2-oxo-ethoxy)phenyl]methyl]-5-oxo-pentyl]carbamate
CID 6326385
tert-butyl N-[(1S,2S,4R)-1-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]amino]-5-oxo-4-[[4-(3-thiomorpholinopropyl)phenyl]methyl]pentyl]carbamate
CID 5479366
N-(2(R)-Hydroxy-1(S)-indanyl)-5(S)-[(tert-butyloxycarbonyl)amino]-4(S)-hydroxy-6-phenyl-2(R)-[[4-(carboxymethyl)phenyl]methyl]hexanamide
CID 5479309

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]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-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]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate (CID 6326380) is tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-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]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-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]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(OCCN2CCSCC2)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]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate?
The InChIKey is ZFGRKMRYECPSSS-AIIVFDHXSA-N. The full InChI is InChI=1S/C39H51N3O6S/c1-39(2,3)48-38(46)40-33(24-27-9-5-4-6-10-27)34(43)26-30(37(45)41-36-32-12-8-7-11-29(32)25-35(36)44)23-28-13-15-31(16-14-28)47-20-17-42-18-21-49-22-19-42/h4-16,30,33-36,43-44H,17-26H2,1-3H3,(H,40,46)(H,41,45)/t30-,33+,34+,35-,36+/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]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate has a molecular weight of 689.92 g/mol, XLogP of 4.93, 14 rotatable bonds, 4 hydrogen bond donors, and 8 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]-6-oxo-1-phenyl-5-[[4-(2-thiomorpholin-4-ylethoxy)phenyl]methyl]hexan-2-yl]carbamate is sourced from PubChem (CID 6326380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).