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

C27H38N2O5 — CID 122404815

IUPAC[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
SMILESC=CCCCCC(=O)OC[C@@H](NC(=O)C(CC=C)CC(=O)N1CCC[C@H]1CO)c1ccccc1
InChIInChI=1S/C27H38N2O5/c1-3-5-6-10-16-26(32)34-20-24(21-13-8-7-9-14-21)28-27(33)22(12-4-2)18-25(31)29-17-11-15-23(29)19-30/h3-4,7-9,13-14,22-24,30H,1-2,5-6,10-12,15-20H2,(H,28,33)/t22?,23-,24+/m0/s1
InChIKeyDQOVBPAECJEAGQ-YDUIRMPASA-N
MW470.61 g/mol
LogP3.70
Rot. Bonds15

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

[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate (PubChem CID 122404815) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
PubChem CID122404815
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC Name[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
SMILESC=CCCCCC(=O)OC[C@@H](NC(=O)C(CC=C)CC(=O)N1CCC[C@H]1CO)c1ccccc1
InChIInChI=1S/C27H38N2O5/c1-3-5-6-10-16-26(32)34-20-24(21-13-8-7-9-14-21)28-27(33)22(12-4-2)18-25(31)29-17-11-15-23(29)19-30/h3-4,7-9,13-14,22-24,30H,1-2,5-6,10-12,15-20H2,(H,28,33)/t22?,23-,24+/m0/s1
InChIKeyDQOVBPAECJEAGQ-YDUIRMPASA-N
XLogP3.70
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 53.70
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'}

Analyze [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate with MolForge

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Related Compounds

[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-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
CID 6606479
[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate
CID 5163739
[(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
[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate
CID 4569695
[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] 2-benzylhex-5-enoate
CID 3621529
[(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-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
CID 6606284
[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
CID 6606252
[(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
[(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
[(2R)-2-[[(2R)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hex-5-enoate
CID 6607513

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate?
The IUPAC name of [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate (CID 122404815) is [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate?
The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate is C=CCCCCC(=O)OC[C@@H](NC(=O)C(CC=C)CC(=O)N1CCC[C@H]1CO)c1ccccc1.
What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate?
The InChIKey is DQOVBPAECJEAGQ-YDUIRMPASA-N. The full InChI is InChI=1S/C27H38N2O5/c1-3-5-6-10-16-26(32)34-20-24(21-13-8-7-9-14-21)28-27(33)22(12-4-2)18-25(31)29-17-11-15-23(29)19-30/h3-4,7-9,13-14,22-24,30H,1-2,5-6,10-12,15-20H2,(H,28,33)/t22?,23-,24+/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate?
[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate has a molecular weight of 470.61 g/mol, XLogP of 3.70, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate is sourced from PubChem (CID 122404815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).