tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate

C32H46N6O8 — CID 168753697

About tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate

tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate (PubChem CID 168753697) has the molecular formula C32H46N6O8 and a molecular weight of 642.75 g/mol. Its IUPAC name is tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate
• PubChem CID: 168753697
• Molecular Formula: C32H46N6O8
• Molecular Weight: 642.75 g/mol
• Exact Mass: 642.34
• IUPAC Name: tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate
• SMILES: CC(C)C[C@H](NC(=O)N(C(=O)c1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O
• InChI: InChI=1S/C32H46N6O8/c1-19(2)17-24(28(42)35-23(25(39)26(33)40)18-21-11-14-34-27(21)41)36-30(44)38(29(43)20-9-7-6-8-10-20)22-12-15-37(16-13-22)31(45)46-32(3,4)5/h6-10,19,21-24H,11-18H2,1-5H3,(H2,33,40)(H,34,41)(H,35,42)(H,36,44)/t21-,23-,24-/m0/s1
• InChIKey: ZDBMUZNBADZWBS-XWGVYQGASA-N
• XLogP: 1.72
• TPSA: 197.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.75
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
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 tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate (CID 168753697) is tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate is CC(C)C[C@H](NC(=O)N(C(=O)c1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(N)=O.

What is the InChIKey of tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate?

The InChIKey is ZDBMUZNBADZWBS-XWGVYQGASA-N. The full InChI is InChI=1S/C32H46N6O8/c1-19(2)17-24(28(42)35-23(25(39)26(33)40)18-21-11-14-34-27(21)41)36-30(44)38(29(43)20-9-7-6-8-10-20)22-12-15-37(16-13-22)31(45)46-32(3,4)5/h6-10,19,21-24H,11-18H2,1-5H3,(H2,33,40)(H,34,41)(H,35,42)(H,36,44)/t21-,23-,24-/m0/s1.

What are the key properties of tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate?

tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate has a molecular weight of 642.75 g/mol, XLogP of 1.72, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl-benzoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 168753697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).