(3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid

C22H25N5O6 — CID 59044010

IUPAC(3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid
SMILESCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)N(C)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C22H25N5O6/c1-13(28)16(12-18(29)30)24-20(31)17-8-5-11-27(17)22(33)26(2)25-21(32)19-15-7-4-3-6-14(15)9-10-23-19/h3-4,6-7,9-10,16-17H,5,8,11-12H2,1-2H3,(H,24,31)(H,25,32)(H,29,30)/t16-,17-/m0/s1
InChIKeyLYFYPOFCIZKBIJ-IRXDYDNUSA-N
MW455.47 g/mol
LogP0.94
Rot. Bonds6

About (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid

(3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid (PubChem CID 59044010) has the molecular formula C22H25N5O6 and a molecular weight of 455.47 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid
PubChem CID59044010
Molecular FormulaC22H25N5O6
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name(3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid
SMILESCC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)N(C)NC(=O)c1nccc2ccccc12
InChIInChI=1S/C22H25N5O6/c1-13(28)16(12-18(29)30)24-20(31)17-8-5-11-27(17)22(33)26(2)25-21(32)19-15-7-4-3-6-14(15)9-10-23-19/h3-4,6-7,9-10,16-17H,5,8,11-12H2,1-2H3,(H,24,31)(H,25,32)(H,29,30)/t16-,17-/m0/s1
InChIKeyLYFYPOFCIZKBIJ-IRXDYDNUSA-N
XLogP0.94
TPSA149.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-3-[[(2S)-1-(isoquinoline-1-carbonyl)piperidine-2-carbonyl]amino]-4-oxopentanoic acid
CID 10201924
3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977652
3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977658
(3S)-3-[[1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]-4-(propan-2-ylcarbamoyl)piperazine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206548
(3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 162569186
methyl (3R)-3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate
CID 97030150
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
methyl 3-cyclopropyl-3-(isoquinoline-1-carbonylamino)propanoate
CID 71858602
1-butanoyl-N-isoquinolin-1-ylpyrrolidine-2-carboxamide
CID 126824073
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide
CID 95185467

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid (CID 59044010) is (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid is CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)N(C)NC(=O)c1nccc2ccccc12.
What is the InChIKey of (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid?
The InChIKey is LYFYPOFCIZKBIJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H25N5O6/c1-13(28)16(12-18(29)30)24-20(31)17-8-5-11-27(17)22(33)26(2)25-21(32)19-15-7-4-3-6-14(15)9-10-23-19/h3-4,6-7,9-10,16-17H,5,8,11-12H2,1-2H3,(H,24,31)(H,25,32)(H,29,30)/t16-,17-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid?
(3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid has a molecular weight of 455.47 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(isoquinoline-1-carbonylamino)-methylcarbamoyl]pyrrolidine-2-carbonyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59044010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).