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

C36H50N4O5 — CID 176586838

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

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-(3-propan-2-yloxyphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (PubChem CID 176586838) has the molecular formula C36H50N4O5 and a molecular weight of 618.82 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-(3-propan-2-yloxyphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-(3-propan-2-yloxyphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
• PubChem CID: 176586838
• Molecular Formula: C36H50N4O5
• Molecular Weight: 618.82 g/mol
• Exact Mass: 618.38
• IUPAC Name: (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-(3-propan-2-yloxyphenoxy)-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](Oc2cccc(OC(C)C)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1
• InChI: InChI=1S/C36H50N4O5/c1-23(2)44-27-16-11-17-28(20-27)45-29-21-32(35(42)38-31-19-10-15-25-12-8-9-18-30(25)31)40(22-29)36(43)33(26-13-6-5-7-14-26)39-34(41)24(3)37-4/h8-9,11-12,16-18,20,23-24,26,29,31-33,37H,5-7,10,13-15,19,21-22H2,1-4H3,(H,38,42)(H,39,41)/t24-,29-,31+,32-,33-/m0/s1
• InChIKey: GGSCTISTICJBKW-QEXUPYAZSA-N
• XLogP: 4.69
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.82
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-(3-propan-2-yloxyphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 176586838) is (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-(3-propan-2-yloxyphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-(3-propan-2-yloxyphenoxy)-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](Oc2cccc(OC(C)C)c2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C1CCCCC1.

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

The InChIKey is GGSCTISTICJBKW-QEXUPYAZSA-N. The full InChI is InChI=1S/C36H50N4O5/c1-23(2)44-27-16-11-17-28(20-27)45-29-21-32(35(42)38-31-19-10-15-25-12-8-9-18-30(25)31)40(22-29)36(43)33(26-13-6-5-7-14-26)39-34(41)24(3)37-4/h8-9,11-12,16-18,20,23-24,26,29,31-33,37H,5-7,10,13-15,19,21-22H2,1-4H3,(H,38,42)(H,39,41)/t24-,29-,31+,32-,33-/m0/s1.

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

(2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-(3-propan-2-yloxyphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide has a molecular weight of 618.82 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-4-(3-propan-2-yloxyphenoxy)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176586838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).