tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate

C19H30N4O6 — CID 71294466

IUPACtert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H30N4O6/c1-5-13(20-18(28)29-19(2,3)4)17(27)22-21-14(24)9-7-6-8-12-23-15(25)10-11-16(23)26/h10-11,13H,5-9,12H2,1-4H3,(H,20,28)(H,21,24)(H,22,27)/t13-/m0/s1
InChIKeyOPHNAFPJNMSHKY-ZDUSSCGKSA-N
MW410.47 g/mol
LogP0.92
Rot. Bonds9

About tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate (PubChem CID 71294466) has the molecular formula C19H30N4O6 and a molecular weight of 410.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
PubChem CID71294466
Molecular FormulaC19H30N4O6
Molecular Weight410.47 g/mol
Exact Mass410.22
IUPAC Nametert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C19H30N4O6/c1-5-13(20-18(28)29-19(2,3)4)17(27)22-21-14(24)9-7-6-8-12-23-15(25)10-11-16(23)26/h10-11,13H,5-9,12H2,1-4H3,(H,20,28)(H,21,24)(H,22,27)/t13-/m0/s1
InChIKeyOPHNAFPJNMSHKY-ZDUSSCGKSA-N
XLogP0.92
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate (CID 71294466) is tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate?
The InChIKey is OPHNAFPJNMSHKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H30N4O6/c1-5-13(20-18(28)29-19(2,3)4)17(27)22-21-14(24)9-7-6-8-12-23-15(25)10-11-16(23)26/h10-11,13H,5-9,12H2,1-4H3,(H,20,28)(H,21,24)(H,22,27)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate has a molecular weight of 410.47 g/mol, XLogP of 0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl]hydrazinyl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71294466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).