tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate

C19H31N3O5 — CID 59779530

IUPACtert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate
SMILESCC[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O5/c1-5-14(21-18(26)27-19(2,3)4)8-6-7-12-20-15(23)11-13-22-16(24)9-10-17(22)25/h9-10,14H,5-8,11-13H2,1-4H3,(H,20,23)(H,21,26)/t14-/m0/s1
InChIKeyPUNBYZUUDOKWQP-AWEZNQCLSA-N
MW381.47 g/mol
LogP1.89
Rot. Bonds10

About tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate

tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate (PubChem CID 59779530) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate
PubChem CID59779530
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC Nametert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate
SMILESCC[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H31N3O5/c1-5-14(21-18(26)27-19(2,3)4)8-6-7-12-20-15(23)11-13-22-16(24)9-10-17(22)25/h9-10,14H,5-8,11-13H2,1-4H3,(H,20,23)(H,21,26)/t14-/m0/s1
InChIKeyPUNBYZUUDOKWQP-AWEZNQCLSA-N
XLogP1.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate (CID 59779530) is tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate is CC[C@@H](CCCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate?
The InChIKey is PUNBYZUUDOKWQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H31N3O5/c1-5-14(21-18(26)27-19(2,3)4)8-6-7-12-20-15(23)11-13-22-16(24)9-10-17(22)25/h9-10,14H,5-8,11-13H2,1-4H3,(H,20,23)(H,21,26)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate?
tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate has a molecular weight of 381.47 g/mol, XLogP of 1.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]heptan-3-yl]carbamate is sourced from PubChem (CID 59779530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).