(2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H40N4O4 — CID 144908173

IUPAC(2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC/C=C/c1ccccc1C/C=C/3
InChIInChI=1S/C32H40N4O4/c1-22-27(28(30(37)38)40-31(2,3)4)29-35-18-16-32(5,17-19-35)39-20-9-8-13-23-11-6-7-12-24(23)14-10-15-25-21-26(33-22)36(29)34-25/h6-8,10-13,15,21,28H,9,14,16-20H2,1-5H3,(H,37,38)/b13-8+,15-10+/t28-/m0/s1
InChIKeyZBDMREYNAJSPPT-VEMXVRSESA-N
MW544.70 g/mol
LogP6.03
Rot. Bonds3

About (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 144908173) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID144908173
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Name(2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC/C=C/c1ccccc1C/C=C/3
InChIInChI=1S/C32H40N4O4/c1-22-27(28(30(37)38)40-31(2,3)4)29-35-18-16-32(5,17-19-35)39-20-9-8-13-23-11-6-7-12-24(23)14-10-15-25-21-26(33-22)36(29)34-25/h6-8,10-13,15,21,28H,9,14,16-20H2,1-5H3,(H,37,38)/b13-8+,15-10+/t28-/m0/s1
InChIKeyZBDMREYNAJSPPT-VEMXVRSESA-N
XLogP6.03
TPSA89.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 144908173) is (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc3nn2c(c1[C@H](OC(C)(C)C)C(=O)O)N1CCC(C)(CC1)OCC/C=C/c1ccccc1C/C=C/3.
What is the InChIKey of (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ZBDMREYNAJSPPT-VEMXVRSESA-N. The full InChI is InChI=1S/C32H40N4O4/c1-22-27(28(30(37)38)40-31(2,3)4)29-35-18-16-32(5,17-19-35)39-20-9-8-13-23-11-6-7-12-24(23)14-10-15-25-21-26(33-22)36(29)34-25/h6-8,10-13,15,21,28H,9,14,16-20H2,1-5H3,(H,37,38)/b13-8+,15-10+/t28-/m0/s1.
What are the key properties of (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 544.70 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(10E,19E)-4,24-dimethyl-23-oxa-1,5,7,8-tetrazapentacyclo[22.2.2.16,9.02,7.013,18]nonacosa-2,4,6(29),8,10,13,15,17,19-nonaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 144908173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).