(3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate

C32H31N5O4 — CID 58993313

IUPAC(3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
SMILESO=C(NCCCN1CCCC1=O)OCC1Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4
InChIInChI=1S/C32H31N5O4/c38-25-11-5-13-35(25)14-6-12-33-32(40)41-18-19-16-36-23-9-3-1-7-20(23)26-22-15-34-31(39)28(22)27-21-8-2-4-10-24(21)37(17-19)30(27)29(26)36/h1-4,7-10,19H,5-6,11-18H2,(H,33,40)(H,34,39)
InChIKeyGYRALUGCPIVFLK-UHFFFAOYSA-N
MW549.63 g/mol
LogP4.51
Rot. Bonds6

About (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate

(3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate (PubChem CID 58993313) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate.

Molecular Properties

Compound Name(3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
PubChem CID58993313
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name(3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate
SMILESO=C(NCCCN1CCCC1=O)OCC1Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4
InChIInChI=1S/C32H31N5O4/c38-25-11-5-13-35(25)14-6-12-33-32(40)41-18-19-16-36-23-9-3-1-7-20(23)26-22-15-34-31(39)28(22)27-21-8-2-4-10-24(21)37(17-19)30(27)29(26)36/h1-4,7-10,19H,5-6,11-18H2,(H,33,40)(H,34,39)
InChIKeyGYRALUGCPIVFLK-UHFFFAOYSA-N
XLogP4.51
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate 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 (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate?
The IUPAC name of (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate (CID 58993313) is (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate.
What is the SMILES notation for (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate?
The canonical SMILES for (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate is O=C(NCCCN1CCCC1=O)OCC1Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4.
What is the InChIKey of (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate?
The InChIKey is GYRALUGCPIVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4/c38-25-11-5-13-35(25)14-6-12-33-32(40)41-18-19-16-36-23-9-3-1-7-20(23)26-22-15-34-31(39)28(22)27-21-8-2-4-10-24(21)37(17-19)30(27)29(26)36/h1-4,7-10,19H,5-6,11-18H2,(H,33,40)(H,34,39).
What are the key properties of (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate?
(3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate has a molecular weight of 549.63 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-16-yl)methyl N-[3-(2-oxopyrrolidin-1-yl)propyl]carbamate is sourced from PubChem (CID 58993313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).