(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide

C32H40N4O4 — CID 101037465

About (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide

(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide (PubChem CID 101037465) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
• PubChem CID: 101037465
• Molecular Formula: C32H40N4O4
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30
• IUPAC Name: (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)COC[C@@H]1CCCN1
• InChI: InChI=1S/C32H40N4O4/c1-33-31(38)28(19-23-10-5-4-6-11-23)36(3)32(39)29(20-24-15-16-25-12-7-8-13-26(25)18-24)35(2)30(37)22-40-21-27-14-9-17-34-27/h4-8,10-13,15-16,18,27-29,34H,9,14,17,19-22H2,1-3H3,(H,33,38)/t27-,28+,29-/m0/s1
• InChIKey: DONVGJFESDPRTC-NHKHRBQYSA-N
• XLogP: 2.79
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide?

The IUPAC name of (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide (CID 101037465) is (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide?

The canonical SMILES for (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccc2ccccc2c1)N(C)C(=O)COC[C@@H]1CCCN1.

What is the InChIKey of (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide?

The InChIKey is DONVGJFESDPRTC-NHKHRBQYSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-33-31(38)28(19-23-10-5-4-6-11-23)36(3)32(39)29(20-24-15-16-25-12-7-8-13-26(25)18-24)35(2)30(37)22-40-21-27-14-9-17-34-27/h4-8,10-13,15-16,18,27-29,34H,9,14,17,19-22H2,1-3H3,(H,33,38)/t27-,28+,29-/m0/s1.

What are the key properties of (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide?

(2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide has a molecular weight of 544.70 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-methyl-2-[methyl-[(2S)-2-[methyl-[2-[[(2S)-pyrrolidin-2-yl]methoxy]acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 101037465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).