[(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid

C24H25N5O7 — CID 90165047

IUPAC[(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid
SMILESCc1nc(-c2ccc(N[C@@H](C)C(=O)NC(=O)O)cc2)c(-c2ccc(N[C@@H](C)C(=O)NC(=O)O)cc2)o1
InChIInChI=1S/C24H25N5O7/c1-12(21(30)28-23(32)33)25-17-8-4-15(5-9-17)19-20(36-14(3)27-19)16-6-10-18(11-7-16)26-13(2)22(31)29-24(34)35/h4-13,25-26H,1-3H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/t12-,13-/m0/s1
InChIKeyONHLADPIJIABDM-STQMWFEESA-N
MW495.49 g/mol
LogP3.51
Rot. Bonds8

About [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid

[(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid (PubChem CID 90165047) has the molecular formula C24H25N5O7 and a molecular weight of 495.49 g/mol. Its IUPAC name is [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid
PubChem CID90165047
Molecular FormulaC24H25N5O7
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC Name[(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid
SMILESCc1nc(-c2ccc(N[C@@H](C)C(=O)NC(=O)O)cc2)c(-c2ccc(N[C@@H](C)C(=O)NC(=O)O)cc2)o1
InChIInChI=1S/C24H25N5O7/c1-12(21(30)28-23(32)33)25-17-8-4-15(5-9-17)19-20(36-14(3)27-19)16-6-10-18(11-7-16)26-13(2)22(31)29-24(34)35/h4-13,25-26H,1-3H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/t12-,13-/m0/s1
InChIKeyONHLADPIJIABDM-STQMWFEESA-N
XLogP3.51
TPSA182.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 53.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid?
The IUPAC name of [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid (CID 90165047) is [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid?
The canonical SMILES for [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid is Cc1nc(-c2ccc(N[C@@H](C)C(=O)NC(=O)O)cc2)c(-c2ccc(N[C@@H](C)C(=O)NC(=O)O)cc2)o1.
What is the InChIKey of [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid?
The InChIKey is ONHLADPIJIABDM-STQMWFEESA-N. The full InChI is InChI=1S/C24H25N5O7/c1-12(21(30)28-23(32)33)25-17-8-4-15(5-9-17)19-20(36-14(3)27-19)16-6-10-18(11-7-16)26-13(2)22(31)29-24(34)35/h4-13,25-26H,1-3H3,(H,28,30)(H,29,31)(H,32,33)(H,34,35)/t12-,13-/m0/s1.
What are the key properties of [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid?
[(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid has a molecular weight of 495.49 g/mol, XLogP of 3.51, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-[4-[4-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]phenyl]-2-methyl-1,3-oxazol-5-yl]anilino]propanoyl]carbamic acid is sourced from PubChem (CID 90165047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).