5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid

C24H29N7O6 — CID 59909440

IUPAC5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid
SMILESCC[C@@H](C(=O)NC(CC(=O)O)C(=O)CNCc1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIInChI=1S/C24H29N7O6/c1-3-19(31-10-9-26-22(24(31)36)27-13-18-15(2)29-37-30-18)23(35)28-17(11-21(33)34)20(32)14-25-12-16-7-5-4-6-8-16/h4-10,17,19,25H,3,11-14H2,1-2H3,(H,26,27)(H,28,35)(H,33,34)/t17?,19-/m0/s1
InChIKeyORZDNZJIPORRBM-NNBQYGFHSA-N
MW511.54 g/mol
LogP0.82
Rot. Bonds14

About 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid

5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid (PubChem CID 59909440) has the molecular formula C24H29N7O6 and a molecular weight of 511.54 g/mol. Its IUPAC name is 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid
PubChem CID59909440
Molecular FormulaC24H29N7O6
Molecular Weight511.54 g/mol
Exact Mass511.22
IUPAC Name5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid
SMILESCC[C@@H](C(=O)NC(CC(=O)O)C(=O)CNCc1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIInChI=1S/C24H29N7O6/c1-3-19(31-10-9-26-22(24(31)36)27-13-18-15(2)29-37-30-18)23(35)28-17(11-21(33)34)20(32)14-25-12-16-7-5-4-6-8-16/h4-10,17,19,25H,3,11-14H2,1-2H3,(H,26,27)(H,28,35)(H,33,34)/t17?,19-/m0/s1
InChIKeyORZDNZJIPORRBM-NNBQYGFHSA-N
XLogP0.82
TPSA181.34 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid (CID 59909440) is 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid is CC[C@@H](C(=O)NC(CC(=O)O)C(=O)CNCc1ccccc1)n1ccnc(NCc2nonc2C)c1=O.
What is the InChIKey of 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid?
The InChIKey is ORZDNZJIPORRBM-NNBQYGFHSA-N. The full InChI is InChI=1S/C24H29N7O6/c1-3-19(31-10-9-26-22(24(31)36)27-13-18-15(2)29-37-30-18)23(35)28-17(11-21(33)34)20(32)14-25-12-16-7-5-4-6-8-16/h4-10,17,19,25H,3,11-14H2,1-2H3,(H,26,27)(H,28,35)(H,33,34)/t17?,19-/m0/s1.
What are the key properties of 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid?
5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid has a molecular weight of 511.54 g/mol, XLogP of 0.82, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-3-[[(2S)-2-[3-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-2-oxopyrazin-1-yl]butanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59909440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).