(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid

C24H21Cl3N4O5 — CID 122466601

IUPAC(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid
SMILESO=C(N[C@@H](Cn1cc(CO)cn1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C24H21Cl3N4O5/c25-16-3-1-14(2-4-16)23(34)30-6-5-17-15(10-30)7-18(26)20(21(17)27)22(33)29-19(24(35)36)11-31-9-13(12-32)8-28-31/h1-4,7-9,19,32H,5-6,10-12H2,(H,29,33)(H,35,36)/t19-/m0/s1
InChIKeyOADBEYTYAJOAIW-IBGZPJMESA-N
MW551.81 g/mol
LogP3.42
Rot. Bonds7

About (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid

(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid (PubChem CID 122466601) has the molecular formula C24H21Cl3N4O5 and a molecular weight of 551.81 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid
PubChem CID122466601
Molecular FormulaC24H21Cl3N4O5
Molecular Weight551.81 g/mol
Exact Mass550.06
IUPAC Name(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid
SMILESO=C(N[C@@H](Cn1cc(CO)cn1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C24H21Cl3N4O5/c25-16-3-1-14(2-4-16)23(34)30-6-5-17-15(10-30)7-18(26)20(21(17)27)22(33)29-19(24(35)36)11-31-9-13(12-32)8-28-31/h1-4,7-9,19,32H,5-6,10-12H2,(H,29,33)(H,35,36)/t19-/m0/s1
InChIKeyOADBEYTYAJOAIW-IBGZPJMESA-N
XLogP3.42
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.81
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid (CID 122466601) is (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid is O=C(N[C@@H](Cn1cc(CO)cn1)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid?
The InChIKey is OADBEYTYAJOAIW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21Cl3N4O5/c25-16-3-1-14(2-4-16)23(34)30-6-5-17-15(10-30)7-18(26)20(21(17)27)22(33)29-19(24(35)36)11-31-9-13(12-32)8-28-31/h1-4,7-9,19,32H,5-6,10-12H2,(H,29,33)(H,35,36)/t19-/m0/s1.
What are the key properties of (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid?
(2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid has a molecular weight of 551.81 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5,7-dichloro-2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[4-(hydroxymethyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 122466601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).