(2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C26H34Cl2N4O7 — CID 129142141

IUPAC(2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](CNN(CCO)CCO)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2
InChIInChI=1S/C26H34Cl2N4O7/c27-20-13-17-15-31(7-5-22(36)16-2-1-3-18(35)12-16)6-4-19(17)24(28)23(20)25(37)30-21(26(38)39)14-29-32(8-10-33)9-11-34/h1-3,12-13,21-22,29,33-36H,4-11,14-15H2,(H,30,37)(H,38,39)/t21-,22?/m0/s1
InChIKeyYPBDFLXYNFHBOQ-HMTLIYDFSA-N
MW585.49 g/mol
LogP1.15
Rot. Bonds14

About (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 129142141) has the molecular formula C26H34Cl2N4O7 and a molecular weight of 585.49 g/mol. Its IUPAC name is (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID129142141
Molecular FormulaC26H34Cl2N4O7
Molecular Weight585.49 g/mol
Exact Mass584.18
IUPAC Name(2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESO=C(N[C@@H](CNN(CCO)CCO)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2
InChIInChI=1S/C26H34Cl2N4O7/c27-20-13-17-15-31(7-5-22(36)16-2-1-3-18(35)12-16)6-4-19(17)24(28)23(20)25(37)30-21(26(38)39)14-29-32(8-10-33)9-11-34/h1-3,12-13,21-22,29,33-36H,4-11,14-15H2,(H,30,37)(H,38,39)/t21-,22?/m0/s1
InChIKeyYPBDFLXYNFHBOQ-HMTLIYDFSA-N
XLogP1.15
TPSA165.83 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.49
LogP ≤ 51.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 129142141) is (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is O=C(N[C@@H](CNN(CCO)CCO)C(=O)O)c1c(Cl)cc2c(c1Cl)CCN(CCC(O)c1cccc(O)c1)C2.
What is the InChIKey of (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is YPBDFLXYNFHBOQ-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H34Cl2N4O7/c27-20-13-17-15-31(7-5-22(36)16-2-1-3-18(35)12-16)6-4-19(17)24(28)23(20)25(37)30-21(26(38)39)14-29-32(8-10-33)9-11-34/h1-3,12-13,21-22,29,33-36H,4-11,14-15H2,(H,30,37)(H,38,39)/t21-,22?/m0/s1.
What are the key properties of (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 585.49 g/mol, XLogP of 1.15, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 129142141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).