2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

C24H30N4O4 — CID 21029413

IUPAC2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCc1ccc(NCCCCC(=O)NCC(=O)N2Cc3ccccc3CC2CC(=O)O)nc1
InChIInChI=1S/C24H30N4O4/c1-17-9-10-21(26-14-17)25-11-5-4-8-22(29)27-15-23(30)28-16-19-7-3-2-6-18(19)12-20(28)13-24(31)32/h2-3,6-7,9-10,14,20H,4-5,8,11-13,15-16H2,1H3,(H,25,26)(H,27,29)(H,31,32)
InChIKeyMHULRLJVUKEBRM-UHFFFAOYSA-N
MW438.53 g/mol
LogP2.52
Rot. Bonds10

About 2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (PubChem CID 21029413) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
PubChem CID21029413
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Name2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCc1ccc(NCCCCC(=O)NCC(=O)N2Cc3ccccc3CC2CC(=O)O)nc1
InChIInChI=1S/C24H30N4O4/c1-17-9-10-21(26-14-17)25-11-5-4-8-22(29)27-15-23(30)28-16-19-7-3-2-6-18(19)12-20(28)13-24(31)32/h2-3,6-7,9-10,14,20H,4-5,8,11-13,15-16H2,1H3,(H,25,26)(H,27,29)(H,31,32)
InChIKeyMHULRLJVUKEBRM-UHFFFAOYSA-N
XLogP2.52
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-3-quinolin-3-yl-propionic acid
CID 9827350
(7-{[4-(Pyridin-2-ylamino)-butyrylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 9930471
(S)-3-(2-{6-Cyclopropyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyridin-1-yl}-acetylamino)-3-(3-fluoro-phenyl)-propionic acid
CID 9984136
3-Pyridin-3-yl-4-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]butanoic acid
CID 10026044
(7-{[5-(Pyridin-2-ylamino)-pentanoylamino]-methyl}-6,9-dihydro-5H-benzocyclohepten-5-yl)-acetic acid
CID 10069974
3-Biphenyl-4-yl-3-{2-[5-(pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10096459
3-{2-[4-(4-Methyl-pyridin-2-ylamino)-butyrylamino]-acetylamino}-3-(4-naphthalen-1-yl-phenyl)-propionic acid
CID 10392074
3-(2-{2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 10456473
3-(3,5-Dichloro-phenyl)-3-{2-[5-(4-methyl-pyridin-2-ylamino)-pentanoylamino]-acetylamino}-propionic acid
CID 10994476
(S)-3-{2-Oxo-3-[3-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-propyl]-imidazolidin-1-yl}-3-pyridin-3-yl-propionic acid
CID 11122429
(S)-3-(2-{(R)-2-Oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-3-pyridin-3-yl-propionic acid
CID 11744536
2-[7-[[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594251

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (CID 21029413) is 2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is Cc1ccc(NCCCCC(=O)NCC(=O)N2Cc3ccccc3CC2CC(=O)O)nc1.
What is the InChIKey of 2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The InChIKey is MHULRLJVUKEBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-17-9-10-21(26-14-17)25-11-5-4-8-22(29)27-15-23(30)28-16-19-7-3-2-6-18(19)12-20(28)13-24(31)32/h2-3,6-7,9-10,14,20H,4-5,8,11-13,15-16H2,1H3,(H,25,26)(H,27,29)(H,31,32).
What are the key properties of 2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid has a molecular weight of 438.53 g/mol, XLogP of 2.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-[(5-methyl-2-pyridinyl)amino]pentanoylamino]acetyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is sourced from PubChem (CID 21029413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).