ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C29H50N4O11 — CID 167227922

About ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 167227922) has the molecular formula C29H50N4O11 and a molecular weight of 630.74 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 167227922
• Molecular Formula: C29H50N4O11
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.35
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)ON1C(=O)CCC1O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H50N4O11/c1-27(2,3)41-22(36)16-13-19(24(38)43-29(7,8)9)32-25(39)31-18(23(37)42-28(4,5)6)12-10-11-17-30-26(40)44-33-20(34)14-15-21(33)35/h18-20,34H,10-17H2,1-9H3,(H,30,40)(H2,31,32,39)/t18-,19-,20?/m0/s1
• InChIKey: UELYQZXUWWDQSL-NFBCFJMWSA-N
• XLogP: 2.58
• TPSA: 198.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 167227922) is ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)ON1C(=O)CCC1O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is UELYQZXUWWDQSL-NFBCFJMWSA-N. The full InChI is InChI=1S/C29H50N4O11/c1-27(2,3)41-22(36)16-13-19(24(38)43-29(7,8)9)32-25(39)31-18(23(37)42-28(4,5)6)12-10-11-17-30-26(40)44-33-20(34)14-15-21(33)35/h18-20,34H,10-17H2,1-9H3,(H,30,40)(H2,31,32,39)/t18-,19-,20?/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 630.74 g/mol, XLogP of 2.58, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[(2-hydroxy-5-oxopyrrolidin-1-yl)oxycarbonylamino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 167227922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).