[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate

C21H34N2O5 — CID 6606213

IUPAC[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate
SMILESC=CCCCC(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C21H34N2O5/c1-4-6-7-11-20(26)28-15-16(3)22-21(27)17(9-5-2)13-19(25)23-12-8-10-18(23)14-24/h4-5,16-18,24H,1-2,6-15H2,3H3,(H,22,27)/t16-,17+,18-/m0/s1
InChIKeyPANVMGJXBNRFHC-KSZLIROESA-N
MW394.51 g/mol
LogP1.96
Rot. Bonds13

About [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate

[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate (PubChem CID 6606213) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate.

Molecular Properties

Compound Name[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate
PubChem CID6606213
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate
SMILESC=CCCCC(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C21H34N2O5/c1-4-6-7-11-20(26)28-15-16(3)22-21(27)17(9-5-2)13-19(25)23-12-8-10-18(23)14-24/h4-5,16-18,24H,1-2,6-15H2,3H3,(H,22,27)/t16-,17+,18-/m0/s1
InChIKeyPANVMGJXBNRFHC-KSZLIROESA-N
XLogP1.96
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
CID 6606284
[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
CID 6606311
[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
CID 122404815
[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate
CID 5163739
[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-(1H-indol-3-yl)propyl] hex-5-enoate
CID 6606291
[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
CID 23307320
[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate
CID 135739081
[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate
CID 135739072
[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
CID 3621531
[(1S,2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] (2R)-2-benzylhept-6-enoate
CID 6607229
[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate
CID 4569695
[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-phenylpropyl] (2R)-2-benzylpent-4-enoate
CID 6607321

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate?
The IUPAC name of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate (CID 6606213) is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate.
What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate?
The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate is C=CCCCC(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO.
What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate?
The InChIKey is PANVMGJXBNRFHC-KSZLIROESA-N. The full InChI is InChI=1S/C21H34N2O5/c1-4-6-7-11-20(26)28-15-16(3)22-21(27)17(9-5-2)13-19(25)23-12-8-10-18(23)14-24/h4-5,16-18,24H,1-2,6-15H2,3H3,(H,22,27)/t16-,17+,18-/m0/s1.
What are the key properties of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate?
[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate has a molecular weight of 394.51 g/mol, XLogP of 1.96, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]propyl] hex-5-enoate is sourced from PubChem (CID 6606213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).