2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione

C36H44N4O8 — CID 7073947

IUPAC2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCC[C@@H](C)[C@H](C(=O)N1CCOCCN(C(=O)[C@@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C36H44N4O8/c1-5-23(3)29(39-31(41)25-11-7-8-12-26(25)32(39)42)35(45)37-15-19-47-21-17-38(18-22-48-20-16-37)36(46)30(24(4)6-2)40-33(43)27-13-9-10-14-28(27)34(40)44/h7-14,23-24,29-30H,5-6,15-22H2,1-4H3/t23-,24+,29-,30-/m1/s1
InChIKeyTZHWBSASTNQSIK-XSHKJCDBSA-N
MW660.77 g/mol
LogP3.11
Rot. Bonds8

About 2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione

2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione (PubChem CID 7073947) has the molecular formula C36H44N4O8 and a molecular weight of 660.77 g/mol. Its IUPAC name is 2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
PubChem CID7073947
Molecular FormulaC36H44N4O8
Molecular Weight660.77 g/mol
Exact Mass660.32
IUPAC Name2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
SMILESCC[C@@H](C)[C@H](C(=O)N1CCOCCN(C(=O)[C@@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C36H44N4O8/c1-5-23(3)29(39-31(41)25-11-7-8-12-26(25)32(39)42)35(45)37-15-19-47-21-17-38(18-22-48-20-16-37)36(46)30(24(4)6-2)40-33(43)27-13-9-10-14-28(27)34(40)44/h7-14,23-24,29-30H,5-6,15-22H2,1-4H3/t23-,24+,29-,30-/m1/s1
InChIKeyTZHWBSASTNQSIK-XSHKJCDBSA-N
XLogP3.11
TPSA133.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.77
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione (CID 7073947) is 2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione is CC[C@@H](C)[C@H](C(=O)N1CCOCCN(C(=O)[C@@H]([C@@H](C)CC)N2C(=O)c3ccccc3C2=O)CCOCC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
The InChIKey is TZHWBSASTNQSIK-XSHKJCDBSA-N. The full InChI is InChI=1S/C36H44N4O8/c1-5-23(3)29(39-31(41)25-11-7-8-12-26(25)32(39)42)35(45)37-15-19-47-21-17-38(18-22-48-20-16-37)36(46)30(24(4)6-2)40-33(43)27-13-9-10-14-28(27)34(40)44/h7-14,23-24,29-30H,5-6,15-22H2,1-4H3/t23-,24+,29-,30-/m1/s1.
What are the key properties of 2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione?
2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione has a molecular weight of 660.77 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-1-[10-[(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]-3-methyl-1-oxopentan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 7073947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).