(3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

C34H37N5O5 — CID 146207020

IUPAC(3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(C5=NCCN5)c(OC)n4)c3C)c2C)ccc1CNC[C@@H](O)CC(=O)O
InChIInChI=1S/C34H37N5O5/c1-20-24(7-5-9-26(20)29-13-11-22(33(38-29)43-3)18-35-19-23(40)17-31(41)42)25-8-6-10-27(21(25)2)30-14-12-28(34(39-30)44-4)32-36-15-16-37-32/h5-14,23,35,40H,15-19H2,1-4H3,(H,36,37)(H,41,42)/t23-/m0/s1
InChIKeyLPEPDTPCJBUUKJ-QHCPKHFHSA-N
MW595.70 g/mol
LogP4.39
Rot. Bonds12

About (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid

(3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (PubChem CID 146207020) has the molecular formula C34H37N5O5 and a molecular weight of 595.70 g/mol. Its IUPAC name is (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
PubChem CID146207020
Molecular FormulaC34H37N5O5
Molecular Weight595.70 g/mol
Exact Mass595.28
IUPAC Name(3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(C5=NCCN5)c(OC)n4)c3C)c2C)ccc1CNC[C@@H](O)CC(=O)O
InChIInChI=1S/C34H37N5O5/c1-20-24(7-5-9-26(20)29-13-11-22(33(38-29)43-3)18-35-19-23(40)17-31(41)42)25-8-6-10-27(21(25)2)30-14-12-28(34(39-30)44-4)32-36-15-16-37-32/h5-14,23,35,40H,15-19H2,1-4H3,(H,36,37)(H,41,42)/t23-/m0/s1
InChIKeyLPEPDTPCJBUUKJ-QHCPKHFHSA-N
XLogP4.39
TPSA138.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid (CID 146207020) is (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is COc1nc(-c2cccc(-c3cccc(-c4ccc(C5=NCCN5)c(OC)n4)c3C)c2C)ccc1CNC[C@@H](O)CC(=O)O.
What is the InChIKey of (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
The InChIKey is LPEPDTPCJBUUKJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H37N5O5/c1-20-24(7-5-9-26(20)29-13-11-22(33(38-29)43-3)18-35-19-23(40)17-31(41)42)25-8-6-10-27(21(25)2)30-14-12-28(34(39-30)44-4)32-36-15-16-37-32/h5-14,23,35,40H,15-19H2,1-4H3,(H,36,37)(H,41,42)/t23-/m0/s1.
What are the key properties of (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid?
(3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid has a molecular weight of 595.70 g/mol, XLogP of 4.39, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[6-[3-[3-[5-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methoxy-3-pyridinyl]methylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 146207020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).