(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C35H47N5O5 — CID 53234712

About (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 53234712) has the molecular formula C35H47N5O5 and a molecular weight of 617.79 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 53234712
• Molecular Formula: C35H47N5O5
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.36
• IUPAC Name: (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](NC(=O)c2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C35H47N5O5/c1-22(36-2)32(41)39-31(24-12-5-4-6-13-24)35(44)40-21-26(37-33(42)25-15-9-16-27(19-25)45-3)20-30(40)34(43)38-29-18-10-14-23-11-7-8-17-28(23)29/h7-9,11,15-17,19,22,24,26,29-31,36H,4-6,10,12-14,18,20-21H2,1-3H3,(H,37,42)(H,38,43)(H,39,41)/t22-,26+,29+,30-,31-/m0/s1
• InChIKey: ZMUFVCGAYRULNW-BOAFFTEWSA-N
• XLogP: 3.26
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 53234712) is (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](NC(=O)c2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

The InChIKey is ZMUFVCGAYRULNW-BOAFFTEWSA-N. The full InChI is InChI=1S/C35H47N5O5/c1-22(36-2)32(41)39-31(24-12-5-4-6-13-24)35(44)40-21-26(37-33(42)25-15-9-16-27(19-25)45-3)20-30(40)34(43)38-29-18-10-14-23-11-7-8-17-28(23)29/h7-9,11,15-17,19,22,24,26,29-31,36H,4-6,10,12-14,18,20-21H2,1-3H3,(H,37,42)(H,38,43)(H,39,41)/t22-,26+,29+,30-,31-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 617.79 g/mol, XLogP of 3.26, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-[(3-methoxybenzoyl)amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53234712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).