(7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

C29H38N6O2S — CID 164934883

About (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide

(7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (PubChem CID 164934883) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 g/mol. Its IUPAC name is (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
• PubChem CID: 164934883
• Molecular Formula: C29H38N6O2S
• Molecular Weight: 534.73 g/mol
• Exact Mass: 534.28
• IUPAC Name: (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide
• SMILES: CC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN)c4cccc(C(=O)N[C@H]5CCNC5)c4)nc3cc2C1
• InChI: InChI=1S/C29H38N6O2S/c1-29(2,3)20-7-8-22-19(14-20)15-24-27(34-22)38-28(35-24)26(37)33-23(9-11-30)17-5-4-6-18(13-17)25(36)32-21-10-12-31-16-21/h4-6,13,15,20-21,23,31H,7-12,14,16,30H2,1-3H3,(H,32,36)(H,33,37)/t20-,21-,23+/m0/s1
• InChIKey: HUWUXWLLRSXOBV-QNWVGRARSA-N
• XLogP: 3.75
• TPSA: 122.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.73
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?

The IUPAC name of (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide (CID 164934883) is (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide.

What is the SMILES notation for (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?

The canonical SMILES for (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is CC(C)(C)[C@H]1CCc2nc3sc(C(=O)N[C@H](CCN)c4cccc(C(=O)N[C@H]5CCNC5)c4)nc3cc2C1.

What is the InChIKey of (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?

The InChIKey is HUWUXWLLRSXOBV-QNWVGRARSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-29(2,3)20-7-8-22-19(14-20)15-24-27(34-22)38-28(35-24)26(37)33-23(9-11-30)17-5-4-6-18(13-17)25(36)32-21-10-12-31-16-21/h4-6,13,15,20-21,23,31H,7-12,14,16,30H2,1-3H3,(H,32,36)(H,33,37)/t20-,21-,23+/m0/s1.

What are the key properties of (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide?

(7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide has a molecular weight of 534.73 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-[(1R)-3-amino-1-[3-[[(3S)-pyrrolidin-3-yl]carbamoyl]phenyl]propyl]-7-tert-butyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxamide is sourced from PubChem (CID 164934883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).