1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione

C30H38Cl2N4O4 — CID 155989980

IUPAC1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione
SMILESCc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@H](N)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H38Cl2N4O4/c1-20-5-7-22-26(17-20)40-16-4-13-35-29(39)30(9-2-3-12-34-27(22)37)10-14-36(15-11-30)28(38)25(33)19-21-6-8-23(31)24(32)18-21/h5-8,17-18,25H,2-4,9-16,19,33H2,1H3,(H,34,37)(H,35,39)/t25-/m1/s1
InChIKeyZHBHUKRUSBIPBS-RUZDIDTESA-N
MW589.56 g/mol
LogP4.28
Rot. Bonds3

About 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione

1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione (PubChem CID 155989980) has the molecular formula C30H38Cl2N4O4 and a molecular weight of 589.56 g/mol. Its IUPAC name is 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione.

Molecular Properties

Compound Name1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione
PubChem CID155989980
Molecular FormulaC30H38Cl2N4O4
Molecular Weight589.56 g/mol
Exact Mass588.23
IUPAC Name1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione
SMILESCc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@H](N)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H38Cl2N4O4/c1-20-5-7-22-26(17-20)40-16-4-13-35-29(39)30(9-2-3-12-34-27(22)37)10-14-36(15-11-30)28(38)25(33)19-21-6-8-23(31)24(32)18-21/h5-8,17-18,25H,2-4,9-16,19,33H2,1H3,(H,34,37)(H,35,39)/t25-/m1/s1
InChIKeyZHBHUKRUSBIPBS-RUZDIDTESA-N
XLogP4.28
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.56
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione?
The IUPAC name of 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione (CID 155989980) is 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione.
What is the SMILES notation for 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione?
The canonical SMILES for 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione is Cc1ccc2c(c1)OCCCNC(=O)C1(CCCCNC2=O)CCN(C(=O)[C@H](N)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione?
The InChIKey is ZHBHUKRUSBIPBS-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38Cl2N4O4/c1-20-5-7-22-26(17-20)40-16-4-13-35-29(39)30(9-2-3-12-34-27(22)37)10-14-36(15-11-30)28(38)25(33)19-21-6-8-23(31)24(32)18-21/h5-8,17-18,25H,2-4,9-16,19,33H2,1H3,(H,34,37)(H,35,39)/t25-/m1/s1.
What are the key properties of 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione?
1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione has a molecular weight of 589.56 g/mol, XLogP of 4.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]-18-methylspiro[2-oxa-6,13-diazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-8,4'-piperidine]-7,14-dione is sourced from PubChem (CID 155989980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).