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(17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione

C32H45N5O6 — CID 154813935

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione
SMILESCOC[C@H]1CCCN1C(=O)CN1CC(=O)NCc2ccccc2CC(=O)N2CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC1=O)C2
InChIInChI=1S/C32H45N5O6/c1-43-22-27-9-6-13-37(27)32(42)21-36-20-28(38)33-18-25-8-3-2-7-23(25)15-30(40)35-14-10-24(26(19-35)17-31(36)41)16-29(39)34-11-4-5-12-34/h2-3,7-8,24,26-27H,4-6,9-22H2,1H3,(H,33,38)/t24-,26-,27+/m0/s1
InChIKeyDAQOZNQQNKIAPT-DOEKTCAHSA-N
MW595.74 g/mol
LogP1.19
Rot. Bonds6

About (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione

(17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione (PubChem CID 154813935) has the molecular formula C32H45N5O6 and a molecular weight of 595.74 g/mol. Its IUPAC name is (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione.

Molecular Properties

Compound Name(17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione
PubChem CID154813935
Molecular FormulaC32H45N5O6
Molecular Weight595.74 g/mol
Exact Mass595.34
IUPAC Name(17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione
SMILESCOC[C@H]1CCCN1C(=O)CN1CC(=O)NCc2ccccc2CC(=O)N2CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC1=O)C2
InChIInChI=1S/C32H45N5O6/c1-43-22-27-9-6-13-37(27)32(42)21-36-20-28(38)33-18-25-8-3-2-7-23(25)15-30(40)35-14-10-24(26(19-35)17-31(36)41)16-29(39)34-11-4-5-12-34/h2-3,7-8,24,26-27H,4-6,9-22H2,1H3,(H,33,38)/t24-,26-,27+/m0/s1
InChIKeyDAQOZNQQNKIAPT-DOEKTCAHSA-N
XLogP1.19
TPSA119.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.74
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione?
The IUPAC name of (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione (CID 154813935) is (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione.
What is the SMILES notation for (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione?
The canonical SMILES for (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione is COC[C@H]1CCCN1C(=O)CN1CC(=O)NCc2ccccc2CC(=O)N2CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC1=O)C2.
What is the InChIKey of (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione?
The InChIKey is DAQOZNQQNKIAPT-DOEKTCAHSA-N. The full InChI is InChI=1S/C32H45N5O6/c1-43-22-27-9-6-13-37(27)32(42)21-36-20-28(38)33-18-25-8-3-2-7-23(25)15-30(40)35-14-10-24(26(19-35)17-31(36)41)16-29(39)34-11-4-5-12-34/h2-3,7-8,24,26-27H,4-6,9-22H2,1H3,(H,33,38)/t24-,26-,27+/m0/s1.
What are the key properties of (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione?
(17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione has a molecular weight of 595.74 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17R,18S)-14-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-triene-2,12,15-trione is sourced from PubChem (CID 154813935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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