tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate

C34H40N6O4S — CID 58749761

IUPACtert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CC[C@@H](C(C)(C)C)C3)c1ccc(NC(=O)c2cnccn2)cc1
InChIInChI=1S/C34H40N6O4S/c1-33(2,3)23-9-12-25-21(16-23)15-22-17-28(45-31(22)40-25)30(42)39-26(19-37-32(43)44-34(4,5)6)20-7-10-24(11-8-20)38-29(41)27-18-35-13-14-36-27/h7-8,10-11,13-15,17-18,23,26H,9,12,16,19H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t23-,26-/m1/s1
InChIKeyXUSVEKORAMPHTB-ZEQKJWHPSA-N
MW628.80 g/mol
LogP6.49
Rot. Bonds7

About tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate

tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate (PubChem CID 58749761) has the molecular formula C34H40N6O4S and a molecular weight of 628.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate
PubChem CID58749761
Molecular FormulaC34H40N6O4S
Molecular Weight628.80 g/mol
Exact Mass628.28
IUPAC Nametert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CC[C@@H](C(C)(C)C)C3)c1ccc(NC(=O)c2cnccn2)cc1
InChIInChI=1S/C34H40N6O4S/c1-33(2,3)23-9-12-25-21(16-23)15-22-17-28(45-31(22)40-25)30(42)39-26(19-37-32(43)44-34(4,5)6)20-7-10-24(11-8-20)38-29(41)27-18-35-13-14-36-27/h7-8,10-11,13-15,17-18,23,26H,9,12,16,19H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t23-,26-/m1/s1
InChIKeyXUSVEKORAMPHTB-ZEQKJWHPSA-N
XLogP6.49
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate (CID 58749761) is tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1cc2cc3c(nc2s1)CC[C@@H](C(C)(C)C)C3)c1ccc(NC(=O)c2cnccn2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate?
The InChIKey is XUSVEKORAMPHTB-ZEQKJWHPSA-N. The full InChI is InChI=1S/C34H40N6O4S/c1-33(2,3)23-9-12-25-21(16-23)15-22-17-28(45-31(22)40-25)30(42)39-26(19-37-32(43)44-34(4,5)6)20-7-10-24(11-8-20)38-29(41)27-18-35-13-14-36-27/h7-8,10-11,13-15,17-18,23,26H,9,12,16,19H2,1-6H3,(H,37,43)(H,38,41)(H,39,42)/t23-,26-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate?
tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate has a molecular weight of 628.80 g/mol, XLogP of 6.49, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[(6R)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl]amino]-2-[4-(pyrazine-2-carbonylamino)phenyl]ethyl]carbamate is sourced from PubChem (CID 58749761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).