(2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid

C24H37N3O5 — CID 22882278

IUPAC(2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
SMILESC[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](CCC(N)=O)Cc2ccccc21)C(=O)O
InChIInChI=1S/C24H37N3O5/c1-15(23(31)32)10-20(28)18(25)12-24(2,3)13-22(30)27-14-16(8-9-21(26)29)11-17-6-4-5-7-19(17)27/h4-7,15-16,18,20,28H,8-14,25H2,1-3H3,(H2,26,29)(H,31,32)/t15-,16-,18+,20+/m1/s1
InChIKeyBBWGEMOITLBZOL-HBXLWWENSA-N
MW447.58 g/mol
LogP2.06
Rot. Bonds11

About (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid

(2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid (PubChem CID 22882278) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
PubChem CID22882278
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Name(2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid
SMILESC[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](CCC(N)=O)Cc2ccccc21)C(=O)O
InChIInChI=1S/C24H37N3O5/c1-15(23(31)32)10-20(28)18(25)12-24(2,3)13-22(30)27-14-16(8-9-21(26)29)11-17-6-4-5-7-19(17)27/h4-7,15-16,18,20,28H,8-14,25H2,1-3H3,(H2,26,29)(H,31,32)/t15-,16-,18+,20+/m1/s1
InChIKeyBBWGEMOITLBZOL-HBXLWWENSA-N
XLogP2.06
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
The IUPAC name of (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid (CID 22882278) is (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid is C[C@H](C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](CCC(N)=O)Cc2ccccc21)C(=O)O.
What is the InChIKey of (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
The InChIKey is BBWGEMOITLBZOL-HBXLWWENSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-15(23(31)32)10-20(28)18(25)12-24(2,3)13-22(30)27-14-16(8-9-21(26)29)11-17-6-4-5-7-19(17)27/h4-7,15-16,18,20,28H,8-14,25H2,1-3H3,(H2,26,29)(H,31,32)/t15-,16-,18+,20+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid?
(2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid has a molecular weight of 447.58 g/mol, XLogP of 2.06, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-9-[(3R)-3-(3-amino-3-oxopropyl)-3,4-dihydro-2H-quinolin-1-yl]-4-hydroxy-2,7,7-trimethyl-9-oxononanoic acid is sourced from PubChem (CID 22882278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).