6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid

C25H27N3O5 — CID 170945767

IUPAC6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
SMILESNC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C25H27N3O5/c26-14-22(25(32)28-21-10-9-20-15-27-12-11-19(20)13-21)18-7-5-17(6-8-18)16-33-24(31)4-2-1-3-23(29)30/h5-13,15,22H,1-4,14,16,26H2,(H,28,32)(H,29,30)/t22-/m1/s1
InChIKeyBVWVSPGWPXICCI-JOCHJYFZSA-N
MW449.51 g/mol
LogP3.60
Rot. Bonds11

About 6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid

6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid (PubChem CID 170945767) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is 6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
PubChem CID170945767
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
SMILESNC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCCC(=O)O)cc1
InChIInChI=1S/C25H27N3O5/c26-14-22(25(32)28-21-10-9-20-15-27-12-11-19(20)13-21)18-7-5-17(6-8-18)16-33-24(31)4-2-1-3-23(29)30/h5-13,15,22H,1-4,14,16,26H2,(H,28,32)(H,29,30)/t22-/m1/s1
InChIKeyBVWVSPGWPXICCI-JOCHJYFZSA-N
XLogP3.60
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid?
The IUPAC name of 6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid (CID 170945767) is 6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid.
What is the SMILES notation for 6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid?
The canonical SMILES for 6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid is NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(COC(=O)CCCCC(=O)O)cc1.
What is the InChIKey of 6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid?
The InChIKey is BVWVSPGWPXICCI-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27N3O5/c26-14-22(25(32)28-21-10-9-20-15-27-12-11-19(20)13-21)18-7-5-17(6-8-18)16-33-24(31)4-2-1-3-23(29)30/h5-13,15,22H,1-4,14,16,26H2,(H,28,32)(H,29,30)/t22-/m1/s1.
What are the key properties of 6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid?
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid has a molecular weight of 449.51 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid is sourced from PubChem (CID 170945767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).