tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate

C29H40N6O5 — CID 153287215

About tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate

tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate (PubChem CID 153287215) has the molecular formula C29H40N6O5 and a molecular weight of 552.68 g/mol. Its IUPAC name is tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate
• PubChem CID: 153287215
• Molecular Formula: C29H40N6O5
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.31
• IUPAC Name: tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate
• SMILES: Cc1nc(N)ccc1CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1C[C@H](Cc2ccccc2)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H40N6O5/c1-18-21(10-12-24(30)33-18)16-32-26(37)22(11-13-25(31)36)34-27(38)23-15-20(14-19-8-6-5-7-9-19)17-35(23)28(39)40-29(2,3)4/h5-10,12,20,22-23H,11,13-17H2,1-4H3,(H2,30,33)(H2,31,36)(H,32,37)(H,34,38)/t20-,22-,23+/m0/s1
• InChIKey: NXCCLPDWPXPFSW-ACIOBRDBSA-N
• XLogP: 2.21
• TPSA: 169.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate (CID 153287215) is tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate is Cc1nc(N)ccc1CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1C[C@H](Cc2ccccc2)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate?

The InChIKey is NXCCLPDWPXPFSW-ACIOBRDBSA-N. The full InChI is InChI=1S/C29H40N6O5/c1-18-21(10-12-24(30)33-18)16-32-26(37)22(11-13-25(31)36)34-27(38)23-15-20(14-19-8-6-5-7-9-19)17-35(23)28(39)40-29(2,3)4/h5-10,12,20,22-23H,11,13-17H2,1-4H3,(H2,30,33)(H2,31,36)(H,32,37)(H,34,38)/t20-,22-,23+/m0/s1.

What are the key properties of tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate has a molecular weight of 552.68 g/mol, XLogP of 2.21, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-2-[[(2S)-5-amino-1-[(6-amino-2-methyl-3-pyridinyl)methylamino]-1,5-dioxopentan-2-yl]carbamoyl]-4-benzylpyrrolidine-1-carboxylate is sourced from PubChem (CID 153287215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).