(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

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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Related Compounds

N-cyclopropyl-2-[(17R,18S)-2,12,15-trioxo-18-(2-oxo-2-pyrrolidin-1-ylethyl)-1,11,14-triazatricyclo[15.3.1.04,9]henicosa-4,6,8-trien-14-yl]acetamide
CID 154813933
(1R,6S,8S,23S)-6-(oxan-4-ylamino)-23-(2-oxo-2-pyrrolidin-1-ylethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813375
(1R,6S,8S,23S)-6-(cyclopentylamino)-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813368
(1R,6S,8S,23S)-6-[(1-methylpiperidin-4-yl)amino]-23-(2-morpholin-4-yl-2-oxoethyl)-4,10,20-triazatetracyclo[18.3.1.04,8.012,17]tetracosa-12,14,16-triene-3,9,19-trione
CID 154813369
(11S,12R,17S,19S)-11-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methyl-17-(propan-2-ylamino)-3-thia-8,15,21,27-tetrazapentacyclo[19.2.2.12,5.18,12.015,19]heptacosa-2(27),4-diene-7,14,20-trione
CID 154813383
3-amino-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 83624626
(4S)-3-[2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-phenyl-1,3-oxazolidin-2-one
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(4R)-1-(2-methoxyethyl)-4-[(2R)-2-phenylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 94047218
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CID 128983117
(16R,17S)-17-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(2-methylpropyl)-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10-trien-2-one
CID 86769058
2-(2,3-dihydro-1H-inden-2-yl)-1-[(2R)-2-(ethoxymethyl)pyrrolidin-1-yl]ethanone
CID 124758014
2-(2,3-dihydro-1H-inden-2-yl)-1-[(3S)-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97475682

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).