[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate

C24H40N2O5 — CID 6606284

IUPAC[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
SMILESC=CCCCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO)C(C)C
InChIInChI=1S/C24H40N2O5/c1-5-7-8-9-13-23(29)31-17-21(18(3)4)25-24(30)19(11-6-2)15-22(28)26-14-10-12-20(26)16-27/h5-6,18-21,27H,1-2,7-17H2,3-4H3,(H,25,30)/t19-,20+,21-/m1/s1
InChIKeyAMUAXECKFASMEW-QHAWAJNXSA-N
MW436.59 g/mol
LogP2.98
Rot. Bonds15

About [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate

[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate (PubChem CID 6606284) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate.

Molecular Properties

Compound Name[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
PubChem CID6606284
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC Name[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
SMILESC=CCCCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO)C(C)C
InChIInChI=1S/C24H40N2O5/c1-5-7-8-9-13-23(29)31-17-21(18(3)4)25-24(30)19(11-6-2)15-22(28)26-14-10-12-20(26)16-27/h5-6,18-21,27H,1-2,7-17H2,3-4H3,(H,25,30)/t19-,20+,21-/m1/s1
InChIKeyAMUAXECKFASMEW-QHAWAJNXSA-N
XLogP2.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 52.98
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]propyl] hex-5-enoate
CID 6606213
[(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-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] (2R)-2-benzylpent-4-enoate
CID 135739081
[(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-[[(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]-3,3-dimethylbutyl] (2R)-2-benzylhept-6-enoate
CID 135739072
[(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-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhept-6-enoate
CID 3621531
[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2R)-2-benzylpent-4-enoate
CID 6606229
[(2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
CID 6606479
[(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

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]-3-methylbutyl] hept-6-enoate?
The IUPAC name of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate (CID 6606284) is [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate.
What is the SMILES notation for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate?
The canonical SMILES for [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate is C=CCCCCC(=O)OC[C@@H](NC(=O)[C@H](CC=C)CC(=O)N1CCC[C@H]1CO)C(C)C.
What is the InChIKey of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate?
The InChIKey is AMUAXECKFASMEW-QHAWAJNXSA-N. The full InChI is InChI=1S/C24H40N2O5/c1-5-7-8-9-13-23(29)31-17-21(18(3)4)25-24(30)19(11-6-2)15-22(28)26-14-10-12-20(26)16-27/h5-6,18-21,27H,1-2,7-17H2,3-4H3,(H,25,30)/t19-,20+,21-/m1/s1.
What are the key properties of [(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate?
[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate has a molecular weight of 436.59 g/mol, XLogP of 2.98, 15 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]-3-methylbutyl] hept-6-enoate is sourced from PubChem (CID 6606284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).