N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide

C46H69N5O6 — CID 155627235

About N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide

N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide (PubChem CID 155627235) has the molecular formula C46H69N5O6 and a molecular weight of 788.09 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide
• PubChem CID: 155627235
• Molecular Formula: C46H69N5O6
• Molecular Weight: 788.09 g/mol
• Exact Mass: 787.52
• IUPAC Name: N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCCCCCN1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
• InChI: InChI=1S/C46H69N5O6/c1-33(2)29-38(42(53)46(5)32-57-46)48-45(56)40(31-36-21-13-9-14-22-36)50-44(55)39(30-34(3)4)49-43(54)37(25-24-35-19-11-8-12-20-35)47-41(52)23-15-6-7-16-26-51-27-17-10-18-28-51/h8-9,11-14,19-22,33-34,37-40H,6-7,10,15-18,23-32H2,1-5H3,(H,47,52)(H,48,56)(H,49,54)(H,50,55)/t37-,38-,39-,40-,46+/m0/s1
• InChIKey: DCJFFLLMRKFUAT-WNFSZADGSA-N
• XLogP: 5.69
• TPSA: 149.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.09
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide (CID 155627235) is N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCCCCCN1CCCCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide?

The InChIKey is DCJFFLLMRKFUAT-WNFSZADGSA-N. The full InChI is InChI=1S/C46H69N5O6/c1-33(2)29-38(42(53)46(5)32-57-46)48-45(56)40(31-36-21-13-9-14-22-36)50-44(55)39(30-34(3)4)49-43(54)37(25-24-35-19-11-8-12-20-35)47-41(52)23-15-6-7-16-26-51-27-17-10-18-28-51/h8-9,11-14,19-22,33-34,37-40H,6-7,10,15-18,23-32H2,1-5H3,(H,47,52)(H,48,56)(H,49,54)(H,50,55)/t37-,38-,39-,40-,46+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide?

N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide has a molecular weight of 788.09 g/mol, XLogP of 5.69, 25 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-7-piperidin-1-ylheptanamide is sourced from PubChem (CID 155627235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).