3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid

C28H29NO4 — CID 167026347

IUPAC3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid
SMILESCC(CC1(CC(C)C(=O)O)C2=CC[C@@H]3CCC=CC3=C2c2nc3ccccc3cc21)C(=O)O
InChIInChI=1S/C28H29NO4/c1-16(26(30)31)14-28(15-17(2)27(32)33)21-12-11-18-7-3-5-9-20(18)24(21)25-22(28)13-19-8-4-6-10-23(19)29-25/h4-6,8-10,12-13,16-18H,3,7,11,14-15H2,1-2H3,(H,30,31)(H,32,33)/t16?,17?,18-,28?/m0/s1
InChIKeyMELLQBUFGGRKBH-PTIMXBLVSA-N
MW443.54 g/mol
LogP5.76
Rot. Bonds6

About 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid

3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid (PubChem CID 167026347) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid
PubChem CID167026347
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid
SMILESCC(CC1(CC(C)C(=O)O)C2=CC[C@@H]3CCC=CC3=C2c2nc3ccccc3cc21)C(=O)O
InChIInChI=1S/C28H29NO4/c1-16(26(30)31)14-28(15-17(2)27(32)33)21-12-11-18-7-3-5-9-20(18)24(21)25-22(28)13-19-8-4-6-10-23(19)29-25/h4-6,8-10,12-13,16-18H,3,7,11,14-15H2,1-2H3,(H,30,31)(H,32,33)/t16?,17?,18-,28?/m0/s1
InChIKeyMELLQBUFGGRKBH-PTIMXBLVSA-N
XLogP5.76
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid (CID 167026347) is 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid is CC(CC1(CC(C)C(=O)O)C2=CC[C@@H]3CCC=CC3=C2c2nc3ccccc3cc21)C(=O)O.
What is the InChIKey of 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid?
The InChIKey is MELLQBUFGGRKBH-PTIMXBLVSA-N. The full InChI is InChI=1S/C28H29NO4/c1-16(26(30)31)14-28(15-17(2)27(32)33)21-12-11-18-7-3-5-9-20(18)24(21)25-22(28)13-19-8-4-6-10-23(19)29-25/h4-6,8-10,12-13,16-18H,3,7,11,14-15H2,1-2H3,(H,30,31)(H,32,33)/t16?,17?,18-,28?/m0/s1.
What are the key properties of 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid?
3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid has a molecular weight of 443.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid is sourced from PubChem (CID 167026347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).