(2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide

C16H30N4O2 — CID 126712463

IUPAC(2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
SMILESC/C=C1\CCC(C)N1C(=O)[C@H](CCCN)NC(=O)[C@H](C)NC
InChIInChI=1S/C16H30N4O2/c1-5-13-9-8-11(2)20(13)16(22)14(7-6-10-17)19-15(21)12(3)18-4/h5,11-12,14,18H,6-10,17H2,1-4H3,(H,19,21)/b13-5+/t11?,12-,14-/m0/s1
InChIKeyLREXQHKQSSPTHM-NEAKXTHFSA-N
MW310.44 g/mol
LogP0.73
Rot. Bonds7

About (2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide (PubChem CID 126712463) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
PubChem CID126712463
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Name(2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide
SMILESC/C=C1\CCC(C)N1C(=O)[C@H](CCCN)NC(=O)[C@H](C)NC
InChIInChI=1S/C16H30N4O2/c1-5-13-9-8-11(2)20(13)16(22)14(7-6-10-17)19-15(21)12(3)18-4/h5,11-12,14,18H,6-10,17H2,1-4H3,(H,19,21)/b13-5+/t11?,12-,14-/m0/s1
InChIKeyLREXQHKQSSPTHM-NEAKXTHFSA-N
XLogP0.73
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide (CID 126712463) is (2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide is C/C=C1\CCC(C)N1C(=O)[C@H](CCCN)NC(=O)[C@H](C)NC.
What is the InChIKey of (2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide?
The InChIKey is LREXQHKQSSPTHM-NEAKXTHFSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-5-13-9-8-11(2)20(13)16(22)14(7-6-10-17)19-15(21)12(3)18-4/h5,11-12,14,18H,6-10,17H2,1-4H3,(H,19,21)/b13-5+/t11?,12-,14-/m0/s1.
What are the key properties of (2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide has a molecular weight of 310.44 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-5-amino-1-[(2E)-2-ethylidene-5-methylpyrrolidin-1-yl]-1-oxopentan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 126712463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).