(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide

C40H60N8O6 — CID 146398770

About (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide (PubChem CID 146398770) has the molecular formula C40H60N8O6 and a molecular weight of 748.97 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide
• PubChem CID: 146398770
• Molecular Formula: C40H60N8O6
• Molecular Weight: 748.97 g/mol
• Exact Mass: 748.46
• IUPAC Name: (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide
• SMILES: CNC(=O)NC1CCN(C(=O)[C@@H](CCOC[C@@H]2CCCN2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1
• InChI: InChI=1S/C40H60N8O6/c1-27(2)23-34(47-38(51)35(25-29-13-8-5-9-14-29)46-36(49)32(41)24-28-11-6-4-7-12-28)37(50)45-33(18-22-54-26-31-15-10-19-43-31)39(52)48-20-16-30(17-21-48)44-40(53)42-3/h4-9,11-14,27,30-35,43H,10,15-26,41H2,1-3H3,(H,45,50)(H,46,49)(H,47,51)(H2,42,44,53)/t31-,32+,33+,34+,35+/m0/s1
• InChIKey: TYHRUIMDTFZPRY-IVSKGHNCSA-N
• XLogP: 1.38
• TPSA: 196.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.97
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide?

The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide (CID 146398770) is (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide.

What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide?

The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide is CNC(=O)NC1CCN(C(=O)[C@@H](CCOC[C@@H]2CCCN2)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)Cc2ccccc2)CC1.

What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide?

The InChIKey is TYHRUIMDTFZPRY-IVSKGHNCSA-N. The full InChI is InChI=1S/C40H60N8O6/c1-27(2)23-34(47-38(51)35(25-29-13-8-5-9-14-29)46-36(49)32(41)24-28-11-6-4-7-12-28)37(50)45-33(18-22-54-26-31-15-10-19-43-31)39(52)48-20-16-30(17-21-48)44-40(53)42-3/h4-9,11-14,27,30-35,43H,10,15-26,41H2,1-3H3,(H,45,50)(H,46,49)(H,47,51)(H2,42,44,53)/t31-,32+,33+,34+,35+/m0/s1.

What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide?

(2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide has a molecular weight of 748.97 g/mol, XLogP of 1.38, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methyl-N-[(2R)-1-[4-(methylcarbamoylamino)piperidin-1-yl]-1-oxo-4-[[(2S)-pyrrolidin-2-yl]methoxy]butan-2-yl]pentanamide is sourced from PubChem (CID 146398770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).