tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate

C28H33N7O7 — CID 70088819

About tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate

tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 70088819) has the molecular formula C28H33N7O7 and a molecular weight of 579.61 g/mol. Its IUPAC name is tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

• Compound Name: tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
• PubChem CID: 70088819
• Molecular Formula: C28H33N7O7
• Molecular Weight: 579.61 g/mol
• Exact Mass: 579.24
• IUPAC Name: tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
• SMILES: CNC(=O)CNC(=O)c1cccc(-c2nnn(CC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3)n2)c1
• InChI: InChI=1S/C28H33N7O7/c1-28(2,3)42-24(38)14-21(31-27(40)41-17-18-9-6-5-7-10-18)22(36)16-35-33-25(32-34-35)19-11-8-12-20(13-19)26(39)30-15-23(37)29-4/h5-13,21H,14-17H2,1-4H3,(H,29,37)(H,30,39)(H,31,40)
• InChIKey: JUNXIKVMBPGJGI-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 183.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.61
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?

The IUPAC name of tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate (CID 70088819) is tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate.

What is the SMILES notation for tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?

The canonical SMILES for tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate is CNC(=O)CNC(=O)c1cccc(-c2nnn(CC(=O)C(CC(=O)OC(C)(C)C)NC(=O)OCc3ccccc3)n2)c1.

What is the InChIKey of tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?

The InChIKey is JUNXIKVMBPGJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O7/c1-28(2,3)42-24(38)14-21(31-27(40)41-17-18-9-6-5-7-10-18)22(36)16-35-33-25(32-34-35)19-11-8-12-20(13-19)26(39)30-15-23(37)29-4/h5-13,21H,14-17H2,1-4H3,(H,29,37)(H,30,39)(H,31,40).

What are the key properties of tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate?

tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 579.61 g/mol, XLogP of 1.41, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[5-[3-[[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]tetrazol-2-yl]-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 70088819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).