tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

C16H30N4O4 — CID 54377950

IUPACtert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C16H30N4O4/c1-16(2,3)24-15(23)19-11(7-4-5-9-17)14(22)20-10-6-8-12(20)13(18)21/h11-12H,4-10,17H2,1-3H3,(H2,18,21)(H,19,23)/t11-,12-/m0/s1
InChIKeyUXWQOIOYJZCMLV-RYUDHWBXSA-N
MW342.44 g/mol
LogP0.49
Rot. Bonds7

About tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (PubChem CID 54377950) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
PubChem CID54377950
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC Nametert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C16H30N4O4/c1-16(2,3)24-15(23)19-11(7-4-5-9-17)14(22)20-10-6-8-12(20)13(18)21/h11-12H,4-10,17H2,1-3H3,(H2,18,21)(H,19,23)/t11-,12-/m0/s1
InChIKeyUXWQOIOYJZCMLV-RYUDHWBXSA-N
XLogP0.49
TPSA127.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-1-[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 11456145
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 70261060
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-[[1-[[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 134825607
tert-butyl N-[(2S)-1-(2-carbamoylpyrrolidin-1-yl)-1-oxo-3-(prop-1-en-2-ylamino)oxypropan-2-yl]carbamate
CID 90878604
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
tert-butyl N-(6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl)carbamate
CID 21252070
tert-butyl N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxo-9-[(1R,2S)-2-(propylcarbamoyl)cyclopropyl]nonan-2-yl]carbamate
CID 143402677
tert-butyl N-[(Z,2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-9-[(2S)-2-(1-hydroxyethenyl)cyclopropyl]-1-oxonon-8-en-2-yl]carbamate
CID 89084433
ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
CID 71023507
tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]-3-methyl-6-oxopiperidine-2-carboxamide
CID 70109005

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate (CID 54377950) is tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
The InChIKey is UXWQOIOYJZCMLV-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H30N4O4/c1-16(2,3)24-15(23)19-11(7-4-5-9-17)14(22)20-10-6-8-12(20)13(18)21/h11-12H,4-10,17H2,1-3H3,(H2,18,21)(H,19,23)/t11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate has a molecular weight of 342.44 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-amino-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 54377950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).