tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate

C26H33N5O4S — CID 175216774

IUPACtert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate
SMILESCC(C(=O)NCc1cc2c(N)nccc2s1)[C@](CCc1ccccc1)(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C26H33N5O4S/c1-16(22(32)30-15-18-14-19-20(36-18)11-13-29-21(19)27)26(23(28)33,31-24(34)35-25(2,3)4)12-10-17-8-6-5-7-9-17/h5-9,11,13-14,16H,10,12,15H2,1-4H3,(H2,27,29)(H2,28,33)(H,30,32)(H,31,34)/t16?,26-/m0/s1
InChIKeyZODMAUAMCDXWGD-TZHIXCAUSA-N
MW511.65 g/mol
LogP3.51
Rot. Bonds9

About tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate

tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate (PubChem CID 175216774) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate
PubChem CID175216774
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Nametert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate
SMILESCC(C(=O)NCc1cc2c(N)nccc2s1)[C@](CCc1ccccc1)(NC(=O)OC(C)(C)C)C(N)=O
InChIInChI=1S/C26H33N5O4S/c1-16(22(32)30-15-18-14-19-20(36-18)11-13-29-21(19)27)26(23(28)33,31-24(34)35-25(2,3)4)12-10-17-8-6-5-7-9-17/h5-9,11,13-14,16H,10,12,15H2,1-4H3,(H2,27,29)(H2,28,33)(H,30,32)(H,31,34)/t16?,26-/m0/s1
InChIKeyZODMAUAMCDXWGD-TZHIXCAUSA-N
XLogP3.51
TPSA149.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(aminomethyl)thieno[3,2-c]pyridin-4-amine;tert-butyl N-[(2S)-5-(4-aminothieno[3,2-c]pyridin-2-yl)-3-oxopentan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167638051
(3S)-N'-[(6-amino-2-methyl-3-pyridinyl)methyl]-2-[2-(3-hydroxyphenyl)ethylamino]-3-methyl-2-(2-phenylethyl)butanediamide
CID 153286693
2-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoic acid
CID 22284629
tert-butyl N-(3-carbamoyl-1-phenylhept-6-en-3-yl)carbamate
CID 57169156
(3S)-N'-[(4-carbamimidoylphenyl)methyl]-3-methyl-2-(2-phenylethyl)-2-(2-phenylethylamino)butanediamide
CID 153286744
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105
tert-butyl N-[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]carbamate
CID 118389623
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
tert-butyl N-[1,3-bis(benzylamino)-1,3-dioxopropan-2-yl]carbamate
CID 18348128
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
tert-butyl N-[3-[[4-phenyl-2-(2-phenylethyl)butyl]amino]propyl]carbamate
CID 130376707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate (CID 175216774) is tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate is CC(C(=O)NCc1cc2c(N)nccc2s1)[C@](CCc1ccccc1)(NC(=O)OC(C)(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate?
The InChIKey is ZODMAUAMCDXWGD-TZHIXCAUSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-16(22(32)30-15-18-14-19-20(36-18)11-13-29-21(19)27)26(23(28)33,31-24(34)35-25(2,3)4)12-10-17-8-6-5-7-9-17/h5-9,11,13-14,16H,10,12,15H2,1-4H3,(H2,27,29)(H2,28,33)(H,30,32)(H,31,34)/t16?,26-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate?
tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate has a molecular weight of 511.65 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[(4-aminothieno[3,2-c]pyridin-2-yl)methylamino]-3-carbamoyl-2-methyl-1-oxo-5-phenylpentan-3-yl]carbamate is sourced from PubChem (CID 175216774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).