tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate

C27H34N4O4S — CID 46192553

IUPACtert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
SMILESCc1sc(N)nc1CC(=O)Nc1ccc(CCN(C[C@H](O)c2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N4O4S/c1-18-22(30-25(28)36-18)16-24(33)29-21-12-10-19(11-13-21)14-15-31(26(34)35-27(2,3)4)17-23(32)20-8-6-5-7-9-20/h5-13,23,32H,14-17H2,1-4H3,(H2,28,30)(H,29,33)/t23-/m0/s1
InChIKeyQAUJUUMPWVCQEH-QHCPKHFHSA-N
MW510.66 g/mol
LogP4.73
Rot. Bonds9

About tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate

tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate (PubChem CID 46192553) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
PubChem CID46192553
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Nametert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate
SMILESCc1sc(N)nc1CC(=O)Nc1ccc(CCN(C[C@H](O)c2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N4O4S/c1-18-22(30-25(28)36-18)16-24(33)29-21-12-10-19(11-13-21)14-15-31(26(34)35-27(2,3)4)17-23(32)20-8-6-5-7-9-20/h5-13,23,32H,14-17H2,1-4H3,(H2,28,30)(H,29,33)/t23-/m0/s1
InChIKeyQAUJUUMPWVCQEH-QHCPKHFHSA-N
XLogP4.73
TPSA117.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(2H-tetrazol-5-yl)acetyl]amino]phenyl]ethyl]carbamate
CID 46192551
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetyl]amino]phenyl]ethyl]carbamate
CID 155703578
tert-butyl N-[(2R)-2-hydroxy-2-phenylethyl]-N-[2-[4-[[2-(6-phenylmethoxy-2-pyridinyl)acetyl]amino]phenyl]ethyl]carbamate
CID 46192415
2-[(2S)-2-[[4-[2-[(2-hydroxy-2-phenylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 175070937
N-[4-[2-[acetyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 175404239
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-[2-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]-[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]anilino]-2-oxoethyl]-1,3-thiazol-2-yl]acetamide
CID 125292950
2-[(2S)-2-[[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 175076798
tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 57278859
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[2-hydroxy-2-(2-methyl-3-pyridinyl)ethyl]carbamate
CID 70245476
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[4-hydroxybutyl-(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
CID 123604327

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate (CID 46192553) is tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate is Cc1sc(N)nc1CC(=O)Nc1ccc(CCN(C[C@H](O)c2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
The InChIKey is QAUJUUMPWVCQEH-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-18-22(30-25(28)36-18)16-24(33)29-21-12-10-19(11-13-21)14-15-31(26(34)35-27(2,3)4)17-23(32)20-8-6-5-7-9-20/h5-13,23,32H,14-17H2,1-4H3,(H2,28,30)(H,29,33)/t23-/m0/s1.
What are the key properties of tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate?
tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate has a molecular weight of 510.66 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[2-(2-amino-5-methyl-1,3-thiazol-4-yl)acetyl]amino]phenyl]ethyl]-N-[(2R)-2-hydroxy-2-phenylethyl]carbamate is sourced from PubChem (CID 46192553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).