(2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

C39H58N6O8 — CID 58605368

About (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide

(2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 58605368) has the molecular formula C39H58N6O8 and a molecular weight of 738.93 g/mol. Its IUPAC name is (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• PubChem CID: 58605368
• Molecular Formula: C39H58N6O8
• Molecular Weight: 738.93 g/mol
• Exact Mass: 738.43
• IUPAC Name: (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)C1CCCC1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C39H58N6O8/c1-5-14-28(33(47)37(51)41-22-30(46)43-31(34(40)48)24-15-8-6-9-16-24)42-36(50)29-21-27(53-39(2,3)4)23-45(29)38(52)32(25-17-10-7-11-18-25)44-35(49)26-19-12-13-20-26/h6,8-9,15-16,25-29,31-32H,5,7,10-14,17-23H2,1-4H3,(H2,40,48)(H,41,51)(H,42,50)(H,43,46)(H,44,49)/t27-,28?,29+,31+,32+/m1/s1
• InChIKey: UKALSRFIMHKOPS-XUPIERIOSA-N
• XLogP: 2.34
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.93
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide (CID 58605368) is (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)C1CCCC1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

The InChIKey is UKALSRFIMHKOPS-XUPIERIOSA-N. The full InChI is InChI=1S/C39H58N6O8/c1-5-14-28(33(47)37(51)41-22-30(46)43-31(34(40)48)24-15-8-6-9-16-24)42-36(50)29-21-27(53-39(2,3)4)23-45(29)38(52)32(25-17-10-7-11-18-25)44-35(49)26-19-12-13-20-26/h6,8-9,15-16,25-29,31-32H,5,7,10-14,17-23H2,1-4H3,(H2,40,48)(H,41,51)(H,42,50)(H,43,46)(H,44,49)/t27-,28?,29+,31+,32+/m1/s1.

What are the key properties of (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide?

(2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 738.93 g/mol, XLogP of 2.34, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-[(2S)-2-cyclohexyl-2-(cyclopentanecarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58605368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).