(6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C29H34N6O2S — CID 11848005

IUPAC(6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCn1ccnc1C(=O)Nc1cccc([C@@H](CN)NC(=O)c2cc3cc4c(nc3s2)CC[C@@H](C(C)(C)C)C4)c1
InChIInChI=1S/C29H34N6O2S/c1-29(2,3)20-8-9-22-18(13-20)12-19-15-24(38-28(19)34-22)26(36)33-23(16-30)17-6-5-7-21(14-17)32-27(37)25-31-10-11-35(25)4/h5-7,10-12,14-15,20,23H,8-9,13,16,30H2,1-4H3,(H,32,37)(H,33,36)/t20-,23-/m1/s1
InChIKeyYTRSLQJCDIADCC-NFBKMPQASA-N
MW530.70 g/mol
LogP4.86
Rot. Bonds6

About (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

(6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 11848005) has the molecular formula C29H34N6O2S and a molecular weight of 530.70 g/mol. Its IUPAC name is (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound Name(6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID11848005
Molecular FormulaC29H34N6O2S
Molecular Weight530.70 g/mol
Exact Mass530.25
IUPAC Name(6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCn1ccnc1C(=O)Nc1cccc([C@@H](CN)NC(=O)c2cc3cc4c(nc3s2)CC[C@@H](C(C)(C)C)C4)c1
InChIInChI=1S/C29H34N6O2S/c1-29(2,3)20-8-9-22-18(13-20)12-19-15-24(38-28(19)34-22)26(36)33-23(16-30)17-6-5-7-21(14-17)32-27(37)25-31-10-11-35(25)4/h5-7,10-12,14-15,20,23H,8-9,13,16,30H2,1-4H3,(H,32,37)(H,33,36)/t20-,23-/m1/s1
InChIKeyYTRSLQJCDIADCC-NFBKMPQASA-N
XLogP4.86
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.70
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 11848005) is (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is Cn1ccnc1C(=O)Nc1cccc([C@@H](CN)NC(=O)c2cc3cc4c(nc3s2)CC[C@@H](C(C)(C)C)C4)c1.
What is the InChIKey of (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is YTRSLQJCDIADCC-NFBKMPQASA-N. The full InChI is InChI=1S/C29H34N6O2S/c1-29(2,3)20-8-9-22-18(13-20)12-19-15-24(38-28(19)34-22)26(36)33-23(16-30)17-6-5-7-21(14-17)32-27(37)25-31-10-11-35(25)4/h5-7,10-12,14-15,20,23H,8-9,13,16,30H2,1-4H3,(H,32,37)(H,33,36)/t20-,23-/m1/s1.
What are the key properties of (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
(6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 530.70 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(1S)-2-amino-1-[3-[(1-methylimidazole-2-carbonyl)amino]phenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 11848005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).