(2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide

C25H30N8O3 — CID 70792390

IUPAC(2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)Cn2c(-c3nonc3NCCN)nc3ccccc32)cc1
InChIInChI=1S/C25H30N8O3/c1-15(2)13-18(27)25(35)29-17-9-7-16(8-10-17)21(34)14-33-20-6-4-3-5-19(20)30-24(33)22-23(28-12-11-26)32-36-31-22/h3-10,15,18H,11-14,26-27H2,1-2H3,(H,28,32)(H,29,35)/t18-/m0/s1
InChIKeyMJAUXUOAULVNJC-SFHVURJKSA-N
MW490.57 g/mol
LogP2.65
Rot. Bonds11

About (2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide

(2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide (PubChem CID 70792390) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide
PubChem CID70792390
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name(2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)Cn2c(-c3nonc3NCCN)nc3ccccc32)cc1
InChIInChI=1S/C25H30N8O3/c1-15(2)13-18(27)25(35)29-17-9-7-16(8-10-17)21(34)14-33-20-6-4-3-5-19(20)30-24(33)22-23(28-12-11-26)32-36-31-22/h3-10,15,18H,11-14,26-27H2,1-2H3,(H,28,32)(H,29,35)/t18-/m0/s1
InChIKeyMJAUXUOAULVNJC-SFHVURJKSA-N
XLogP2.65
TPSA166.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide (CID 70792390) is (2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)Cn2c(-c3nonc3NCCN)nc3ccccc32)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide?
The InChIKey is MJAUXUOAULVNJC-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-15(2)13-18(27)25(35)29-17-9-7-16(8-10-17)21(34)14-33-20-6-4-3-5-19(20)30-24(33)22-23(28-12-11-26)32-36-31-22/h3-10,15,18H,11-14,26-27H2,1-2H3,(H,28,32)(H,29,35)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide?
(2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide has a molecular weight of 490.57 g/mol, XLogP of 2.65, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-[2-[2-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]-4-methylpentanamide is sourced from PubChem (CID 70792390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).