tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate

C43H71N5O11 — CID 10581343

About tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 10581343) has the molecular formula C43H71N5O11 and a molecular weight of 834.07 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 10581343
• Molecular Formula: C43H71N5O11
• Molecular Weight: 834.07 g/mol
• Exact Mass: 833.52
• IUPAC Name: tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate
• SMILES: CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C43H71N5O11/c1-40(2,3)56-28-32(47-39(54)55-27-29-19-14-13-15-20-29)35(50)46-30(25-34(49)57-41(4,5)6)26-45-31(21-16-17-23-44-38(53)59-43(10,11)12)36(51)48-24-18-22-33(48)37(52)58-42(7,8)9/h13-15,19-20,30-33,45H,16-18,21-28H2,1-12H3,(H,44,53)(H,46,50)(H,47,54)/t30-,31-,32-,33-/m0/s1
• InChIKey: ZIJPJYMEQRYRAT-YRCZKMHPSA-N
• XLogP: 5.30
• TPSA: 199.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.07
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate (CID 10581343) is tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate is CC(C)(C)OC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CN[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate?

The InChIKey is ZIJPJYMEQRYRAT-YRCZKMHPSA-N. The full InChI is InChI=1S/C43H71N5O11/c1-40(2,3)56-28-32(47-39(54)55-27-29-19-14-13-15-20-29)35(50)46-30(25-34(49)57-41(4,5)6)26-45-31(21-16-17-23-44-38(53)59-43(10,11)12)36(51)48-24-18-22-33(48)37(52)58-42(7,8)9/h13-15,19-20,30-33,45H,16-18,21-28H2,1-12H3,(H,44,53)(H,46,50)(H,47,54)/t30-,31-,32-,33-/m0/s1.

What are the key properties of tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate?

tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 834.07 g/mol, XLogP of 5.30, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-1-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-2-[[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutyl]amino]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 10581343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).