(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid

C27H34N4O5 — CID 137313803

IUPAC(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid
SMILESCc1cc(-c2nc3cc(CN[C@H](C(=O)O)C4CCOCC4)ccc3n2CC2CCOCC2)c[nH]c1=O
InChIInChI=1S/C27H34N4O5/c1-17-12-21(15-29-26(17)32)25-30-22-13-19(14-28-24(27(33)34)20-6-10-36-11-7-20)2-3-23(22)31(25)16-18-4-8-35-9-5-18/h2-3,12-13,15,18,20,24,28H,4-11,14,16H2,1H3,(H,29,32)(H,33,34)/t24-/m0/s1
InChIKeyUKXFCPGRFVYAKL-DEOSSOPVSA-N
MW494.59 g/mol
LogP3.10
Rot. Bonds8

About (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid

(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid (PubChem CID 137313803) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid
PubChem CID137313803
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Name(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid
SMILESCc1cc(-c2nc3cc(CN[C@H](C(=O)O)C4CCOCC4)ccc3n2CC2CCOCC2)c[nH]c1=O
InChIInChI=1S/C27H34N4O5/c1-17-12-21(15-29-26(17)32)25-30-22-13-19(14-28-24(27(33)34)20-6-10-36-11-7-20)2-3-23(22)31(25)16-18-4-8-35-9-5-18/h2-3,12-13,15,18,20,24,28H,4-11,14,16H2,1H3,(H,29,32)(H,33,34)/t24-/m0/s1
InChIKeyUKXFCPGRFVYAKL-DEOSSOPVSA-N
XLogP3.10
TPSA118.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid?
The IUPAC name of (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid (CID 137313803) is (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid?
The canonical SMILES for (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid is Cc1cc(-c2nc3cc(CN[C@H](C(=O)O)C4CCOCC4)ccc3n2CC2CCOCC2)c[nH]c1=O.
What is the InChIKey of (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid?
The InChIKey is UKXFCPGRFVYAKL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-17-12-21(15-29-26(17)32)25-30-22-13-19(14-28-24(27(33)34)20-6-10-36-11-7-20)2-3-23(22)31(25)16-18-4-8-35-9-5-18/h2-3,12-13,15,18,20,24,28H,4-11,14,16H2,1H3,(H,29,32)(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid?
(2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid has a molecular weight of 494.59 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-methyl-6-oxo-1H-pyridin-3-yl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 137313803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).