(Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid

C34H53N5O6 — CID 143358784

IUPAC(Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid
SMILESCCCCC/C=C\[C@@](CC)(NC(O)[C@@H]1CCCN1C(=O)CNC(=O)N[C@H](CN1CCc2ccccc2C1=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C34H53N5O6/c1-6-8-9-10-13-19-34(7-2,31(43)44)37-29(41)26-17-14-20-39(26)28(40)22-35-32(45)36-27(33(3,4)5)23-38-21-18-24-15-11-12-16-25(24)30(38)42/h11-13,15-16,19,26-27,29,37,41H,6-10,14,17-18,20-23H2,1-5H3,(H,43,44)(H2,35,36,45)/b19-13-/t26-,27+,29?,34+/m0/s1
InChIKeyFAOLRSJPKHUSKR-MSPJXECCSA-N
MW627.83 g/mol
LogP3.67
Rot. Bonds15

About (Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid

(Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid (PubChem CID 143358784) has the molecular formula C34H53N5O6 and a molecular weight of 627.83 g/mol. Its IUPAC name is (Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid.

Molecular Properties

Compound Name(Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid
PubChem CID143358784
Molecular FormulaC34H53N5O6
Molecular Weight627.83 g/mol
Exact Mass627.40
IUPAC Name(Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid
SMILESCCCCC/C=C\[C@@](CC)(NC(O)[C@@H]1CCCN1C(=O)CNC(=O)N[C@H](CN1CCc2ccccc2C1=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C34H53N5O6/c1-6-8-9-10-13-19-34(7-2,31(43)44)37-29(41)26-17-14-20-39(26)28(40)22-35-32(45)36-27(33(3,4)5)23-38-21-18-24-15-11-12-16-25(24)30(38)42/h11-13,15-16,19,26-27,29,37,41H,6-10,14,17-18,20-23H2,1-5H3,(H,43,44)(H2,35,36,45)/b19-13-/t26-,27+,29?,34+/m0/s1
InChIKeyFAOLRSJPKHUSKR-MSPJXECCSA-N
XLogP3.67
TPSA151.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.83
LogP ≤ 53.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid?
The IUPAC name of (Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid (CID 143358784) is (Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid.
What is the SMILES notation for (Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid?
The canonical SMILES for (Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid is CCCCC/C=C\[C@@](CC)(NC(O)[C@@H]1CCCN1C(=O)CNC(=O)N[C@H](CN1CCc2ccccc2C1=O)C(C)(C)C)C(=O)O.
What is the InChIKey of (Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid?
The InChIKey is FAOLRSJPKHUSKR-MSPJXECCSA-N. The full InChI is InChI=1S/C34H53N5O6/c1-6-8-9-10-13-19-34(7-2,31(43)44)37-29(41)26-17-14-20-39(26)28(40)22-35-32(45)36-27(33(3,4)5)23-38-21-18-24-15-11-12-16-25(24)30(38)42/h11-13,15-16,19,26-27,29,37,41H,6-10,14,17-18,20-23H2,1-5H3,(H,43,44)(H2,35,36,45)/b19-13-/t26-,27+,29?,34+/m0/s1.
What are the key properties of (Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid?
(Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid has a molecular weight of 627.83 g/mol, XLogP of 3.67, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2R)-2-[[[(2S)-1-[2-[[(2S)-3,3-dimethyl-1-(1-oxo-3,4-dihydroisoquinolin-2-yl)butan-2-yl]carbamoylamino]acetyl]pyrrolidin-2-yl]-hydroxymethyl]amino]-2-ethylnon-3-enoic acid is sourced from PubChem (CID 143358784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).