N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide

C30H36N6O4 — CID 90148624

About N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide

N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide (PubChem CID 90148624) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide
• PubChem CID: 90148624
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccncc1)C(=O)NCc1ccc(CNC(=O)[C@H](NC(=O)c2ccncc2)C(C)C)cc1
• InChI: InChI=1S/C30H36N6O4/c1-19(2)25(35-27(37)23-9-13-31-14-10-23)29(39)33-17-21-5-7-22(8-6-21)18-34-30(40)26(20(3)4)36-28(38)24-11-15-32-16-12-24/h5-16,19-20,25-26H,17-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25-,26+
• InChIKey: KVWDCUDLIDJQLZ-WMPKNSHKSA-N
• XLogP: 2.62
• TPSA: 142.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide (CID 90148624) is N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide is CC(C)[C@H](NC(=O)c1ccncc1)C(=O)NCc1ccc(CNC(=O)[C@H](NC(=O)c2ccncc2)C(C)C)cc1.

What is the InChIKey of N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide?

The InChIKey is KVWDCUDLIDJQLZ-WMPKNSHKSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-19(2)25(35-27(37)23-9-13-31-14-10-23)29(39)33-17-21-5-7-22(8-6-21)18-34-30(40)26(20(3)4)36-28(38)24-11-15-32-16-12-24/h5-16,19-20,25-26H,17-18H2,1-4H3,(H,33,39)(H,34,40)(H,35,37)(H,36,38)/t25-,26+.

What are the key properties of N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide?

N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide has a molecular weight of 544.66 g/mol, XLogP of 2.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90148624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).