tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate

C40H68N6O11 — CID 58605879

About tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate

tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate (PubChem CID 58605879) has the molecular formula C40H68N6O11 and a molecular weight of 809.01 g/mol. Its IUPAC name is tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate.

Molecular Properties

• Compound Name: tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate
• PubChem CID: 58605879
• Molecular Formula: C40H68N6O11
• Molecular Weight: 809.01 g/mol
• Exact Mass: 808.49
• IUPAC Name: tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate
• 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](CCCC(=O)OC(C)(C)C)C(N)=O
• InChI: InChI=1S/C40H68N6O11/c1-10-15-27(33(49)36(52)42-21-30(47)43-28(34(41)50)18-14-19-31(48)57-40(7,8)9)44-35(51)29-20-26(56-39(4,5)6)22-46(29)37(53)32(25-16-12-11-13-17-25)45-38(54)55-23-24(2)3/h24-29,32H,10-23H2,1-9H3,(H2,41,50)(H,42,52)(H,43,47)(H,44,51)(H,45,54)/t26-,27?,28+,29+,32+/m1/s1
• InChIKey: HOGKGDJPYJUTBW-VEHAQENKSA-N
• XLogP: 2.55
• TPSA: 241.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.01
LogP ≤ 5	2.55
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 (5S)-6-amino-5-[[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]-6-oxohexanoate?

The IUPAC name of tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate (CID 58605879) is tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate.

What is the SMILES notation for tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate?

The canonical SMILES for tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate 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](CCCC(=O)OC(C)(C)C)C(N)=O.

What is the InChIKey of tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate?

The InChIKey is HOGKGDJPYJUTBW-VEHAQENKSA-N. The full InChI is InChI=1S/C40H68N6O11/c1-10-15-27(33(49)36(52)42-21-30(47)43-28(34(41)50)18-14-19-31(48)57-40(7,8)9)44-35(51)29-20-26(56-39(4,5)6)22-46(29)37(53)32(25-16-12-11-13-17-25)45-38(54)55-23-24(2)3/h24-29,32H,10-23H2,1-9H3,(H2,41,50)(H,42,52)(H,43,47)(H,44,51)(H,45,54)/t26-,27?,28+,29+,32+/m1/s1.

What are the key properties of tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate?

tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate has a molecular weight of 809.01 g/mol, XLogP of 2.55, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-6-amino-5-[[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]-6-oxohexanoate is sourced from PubChem (CID 58605879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).