(2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid)

C34H42ClF7N6O9 — CID 161364768

About (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid)

(2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid) (PubChem CID 161364768) has the molecular formula C34H42ClF7N6O9 and a molecular weight of 847.18 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 161364768
• Molecular Formula: C34H42ClF7N6O9
• Molecular Weight: 847.18 g/mol
• Exact Mass: 846.26
• IUPAC Name: (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=O.C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)NC1C=CCC2CN(c3c(F)cc4c(=O)c(O)cn(C5CC5)c4c3Cl)CC21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H38ClFN6O4.2C2HF3O2.CH2O/c1-15(34-29(41)21(33)6-2-3-10-32)28(40)35-22-7-4-5-16-12-36(13-19(16)22)26-20(31)11-18-25(24(26)30)37(17-8-9-17)14-23(38)27(18)39;2*3-2(4,5)1(6)7;1-2/h4,7,11,14-17,19,21-22,38H,2-3,5-6,8-10,12-13,32-33H2,1H3,(H,34,41)(H,35,40);2*(H,6,7);1H2/t15-,16?,19?,21+,22?;;;/m1.../s1
• InChIKey: LXMQBPVKMSLNJD-GJJWDILYSA-N
• XLogP: 3.37
• TPSA: 247.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.18
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid) (CID 161364768) is (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid) is C=O.C[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)NC1C=CCC2CN(c3c(F)cc4c(=O)c(O)cn(C5CC5)c4c3Cl)CC21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LXMQBPVKMSLNJD-GJJWDILYSA-N. The full InChI is InChI=1S/C29H38ClFN6O4.2C2HF3O2.CH2O/c1-15(34-29(41)21(33)6-2-3-10-32)28(40)35-22-7-4-5-16-12-36(13-19(16)22)26-20(31)11-18-25(24(26)30)37(17-8-9-17)14-23(38)27(18)39;2*3-2(4,5)1(6)7;1-2/h4,7,11,14-17,19,21-22,38H,2-3,5-6,8-10,12-13,32-33H2,1H3,(H,34,41)(H,35,40);2*(H,6,7);1H2/t15-,16?,19?,21+,22?;;;/m1.../s1.

What are the key properties of (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid)?

(2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 847.18 g/mol, XLogP of 3.37, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(2R)-1-[[2-(8-chloro-1-cyclopropyl-6-fluoro-3-hydroxy-4-oxoquinolin-7-yl)-1,3,3a,4,7,7a-hexahydroisoindol-4-yl]amino]-1-oxopropan-2-yl]hexanamide;formaldehyde;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 161364768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).