methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate

C30H37N3O5 — CID 70694330

IUPACmethyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIInChI=1S/C30H37N3O5/c1-17(2)14-24-27(34)32-25(21-15-19-10-6-7-11-20(19)16-21)29(36)33(24)26(28(35)31-18(3)4)22-12-8-9-13-23(22)30(37)38-5/h6-13,17-18,21,24-26H,14-16H2,1-5H3,(H,31,35)(H,32,34)/t24-,25-,26+/m1/s1
InChIKeyNJSYSDOKVKUOJH-CYXNTTPDSA-N
MW519.64 g/mol
LogP3.20
Rot. Bonds8

About methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate

methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate (PubChem CID 70694330) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate
PubChem CID70694330
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Namemethyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate
SMILESCOC(=O)c1ccccc1[C@@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C
InChIInChI=1S/C30H37N3O5/c1-17(2)14-24-27(34)32-25(21-15-19-10-6-7-11-20(19)16-21)29(36)33(24)26(28(35)31-18(3)4)22-12-8-9-13-23(22)30(37)38-5/h6-13,17-18,21,24-26H,14-16H2,1-5H3,(H,31,35)(H,32,34)/t24-,25-,26+/m1/s1
InChIKeyNJSYSDOKVKUOJH-CYXNTTPDSA-N
XLogP3.20
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate (CID 70694330) is methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate is COC(=O)c1ccccc1[C@@H](C(=O)NC(C)C)N1C(=O)[C@@H](C2Cc3ccccc3C2)NC(=O)[C@H]1CC(C)C.
What is the InChIKey of methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate?
The InChIKey is NJSYSDOKVKUOJH-CYXNTTPDSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-17(2)14-24-27(34)32-25(21-15-19-10-6-7-11-20(19)16-21)29(36)33(24)26(28(35)31-18(3)4)22-12-8-9-13-23(22)30(37)38-5/h6-13,17-18,21,24-26H,14-16H2,1-5H3,(H,31,35)(H,32,34)/t24-,25-,26+/m1/s1.
What are the key properties of methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate?
methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate has a molecular weight of 519.64 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzoate is sourced from PubChem (CID 70694330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).