benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone

C44H52N10O4 — CID 158290056

About benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone

benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone (PubChem CID 158290056) has the molecular formula C44H52N10O4 and a molecular weight of 784.97 g/mol. Its IUPAC name is benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone.

Molecular Properties

• Compound Name: benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone
• PubChem CID: 158290056
• Molecular Formula: C44H52N10O4
• Molecular Weight: 784.97 g/mol
• Exact Mass: 784.42
• IUPAC Name: benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone
• SMILES: Cc1cccc2c1NCC[C@H]2C(=O)n1nc2c(c1N)C[C@@H](N)CC2.Cc1cccc2c1NCC[C@H]2C(=O)n1nc2c(c1N)C[C@@H](NC(=O)OCc1ccccc1)CC2
• InChI: InChI=1S/C26H29N5O3.C18H23N5O/c1-16-6-5-9-19-20(12-13-28-23(16)19)25(32)31-24(27)21-14-18(10-11-22(21)30-31)29-26(33)34-15-17-7-3-2-4-8-17;1-10-3-2-4-12-13(7-8-21-16(10)12)18(24)23-17(20)14-9-11(19)5-6-15(14)22-23/h2-9,18,20,28H,10-15,27H2,1H3,(H,29,33);2-4,11,13,21H,5-9,19-20H2,1H3/t18-,20+;11-,13+/m00/s1
• InChIKey: GLFYSXNGPUGHQV-WILMNPNTSA-N
• XLogP: 5.63
• TPSA: 210.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	784.97
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone?

The IUPAC name of benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone (CID 158290056) is benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone.

What is the SMILES notation for benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone?

The canonical SMILES for benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone is Cc1cccc2c1NCC[C@H]2C(=O)n1nc2c(c1N)C[C@@H](N)CC2.Cc1cccc2c1NCC[C@H]2C(=O)n1nc2c(c1N)C[C@@H](NC(=O)OCc1ccccc1)CC2.

What is the InChIKey of benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone?

The InChIKey is GLFYSXNGPUGHQV-WILMNPNTSA-N. The full InChI is InChI=1S/C26H29N5O3.C18H23N5O/c1-16-6-5-9-19-20(12-13-28-23(16)19)25(32)31-24(27)21-14-18(10-11-22(21)30-31)29-26(33)34-15-17-7-3-2-4-8-17;1-10-3-2-4-12-13(7-8-21-16(10)12)18(24)23-17(20)14-9-11(19)5-6-15(14)22-23/h2-9,18,20,28H,10-15,27H2,1H3,(H,29,33);2-4,11,13,21H,5-9,19-20H2,1H3/t18-,20+;11-,13+/m00/s1.

What are the key properties of benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone?

benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone has a molecular weight of 784.97 g/mol, XLogP of 5.63, 5 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(5S)-3-amino-2-[(4R)-8-methyl-1,2,3,4-tetrahydroquinoline-4-carbonyl]-4,5,6,7-tetrahydroindazol-5-yl]carbamate;[(5S)-3,5-diamino-4,5,6,7-tetrahydroindazol-2-yl]-[(4R)-8-methyl-1,2,3,4-tetrahydroquinolin-4-yl]methanone is sourced from PubChem (CID 158290056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).