tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate

C39H66N6O11 — CID 58604890

About tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate

tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate (PubChem CID 58604890) has the molecular formula C39H66N6O11 and a molecular weight of 794.99 g/mol. Its IUPAC name is tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate
• PubChem CID: 58604890
• Molecular Formula: C39H66N6O11
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.48
• IUPAC Name: tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C39H66N6O11/c1-10-14-26(32(48)35(51)41-20-29(46)42-27(33(40)49)17-18-30(47)56-39(7,8)9)43-34(50)28-19-25(55-38(4,5)6)21-45(28)36(52)31(24-15-12-11-13-16-24)44-37(53)54-22-23(2)3/h23-28,31H,10-22H2,1-9H3,(H2,40,49)(H,41,51)(H,42,46)(H,43,50)(H,44,53)/t25-,26?,27+,28+,31+/m1/s1
• InChIKey: BVWYOWJEONWSJP-DVFZFSRWSA-N
• XLogP: 2.16
• TPSA: 241.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate (CID 58604890) is tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate is CCCC(NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate?

The InChIKey is BVWYOWJEONWSJP-DVFZFSRWSA-N. The full InChI is InChI=1S/C39H66N6O11/c1-10-14-26(32(48)35(51)41-20-29(46)42-27(33(40)49)17-18-30(47)56-39(7,8)9)43-34(50)28-19-25(55-38(4,5)6)21-45(28)36(52)31(24-15-12-11-13-16-24)44-37(53)54-22-23(2)3/h23-28,31H,10-22H2,1-9H3,(H2,40,49)(H,41,51)(H,42,46)(H,43,50)(H,44,53)/t25-,26?,27+,28+,31+/m1/s1.

What are the key properties of tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate?

tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate has a molecular weight of 794.99 g/mol, XLogP of 2.16, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-5-amino-4-[[2-[[3-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-5-oxopentanoate is sourced from PubChem (CID 58604890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).