(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

C30H34N4O4 — CID 46226896

IUPAC(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCC2CC(=O)N(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)C2)c1
InChIInChI=1S/C30H34N4O4/c1-18-9-10-31-26(13-18)32-16-23-15-27(35)34(17-23)24-7-5-22(6-8-24)14-25(30(37)38)33-29(36)28-20(3)11-19(2)12-21(28)4/h5-13,23,25H,14-17H2,1-4H3,(H,31,32)(H,33,36)(H,37,38)/t23?,25-/m0/s1
InChIKeyUEBUMZGZKUPTHB-YNMFNDETSA-N
MW514.63 g/mol
LogP4.21
Rot. Bonds9

About (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (PubChem CID 46226896) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
PubChem CID46226896
Molecular FormulaC30H34N4O4
Molecular Weight514.63 g/mol
Exact Mass514.26
IUPAC Name(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
SMILESCc1ccnc(NCC2CC(=O)N(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)C2)c1
InChIInChI=1S/C30H34N4O4/c1-18-9-10-31-26(13-18)32-16-23-15-27(35)34(17-23)24-7-5-22(6-8-24)14-25(30(37)38)33-29(36)28-20(3)11-19(2)12-21(28)4/h5-13,23,25H,14-17H2,1-4H3,(H,31,32)(H,33,36)(H,37,38)/t23?,25-/m0/s1
InChIKeyUEBUMZGZKUPTHB-YNMFNDETSA-N
XLogP4.21
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid (CID 46226896) is (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is Cc1ccnc(NCC2CC(=O)N(c3ccc(C[C@H](NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)C2)c1.
What is the InChIKey of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
The InChIKey is UEBUMZGZKUPTHB-YNMFNDETSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-18-9-10-31-26(13-18)32-16-23-15-27(35)34(17-23)24-7-5-22(6-8-24)14-25(30(37)38)33-29(36)28-20(3)11-19(2)12-21(28)4/h5-13,23,25H,14-17H2,1-4H3,(H,31,32)(H,33,36)(H,37,38)/t23?,25-/m0/s1.
What are the key properties of (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid?
(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid has a molecular weight of 514.63 g/mol, XLogP of 4.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]-2-oxopyrrolidin-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 46226896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).