tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate

C37H45N5O5 — CID 91021864

About tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate (PubChem CID 91021864) has the molecular formula C37H45N5O5 and a molecular weight of 639.80 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate
• PubChem CID: 91021864
• Molecular Formula: C37H45N5O5
• Molecular Weight: 639.80 g/mol
• Exact Mass: 639.34
• IUPAC Name: tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(CN1CCCC1c1ncc(-c2ccc3cc(-c4ccc(C(=O)CNC(=O)OC(C)(C)C)cc4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C37H45N5O5/c1-23(2)31(41-36(45)46-6)22-42-17-7-8-32(42)34-38-20-30(40-34)29-16-15-27-18-26(13-14-28(27)19-29)24-9-11-25(12-10-24)33(43)21-39-35(44)47-37(3,4)5/h9-16,18-20,23,31-32H,7-8,17,21-22H2,1-6H3,(H,38,40)(H,39,44)(H,41,45)
• InChIKey: DFYVBAKPAHOPDK-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.80
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate (CID 91021864) is tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate is COC(=O)NC(CN1CCCC1c1ncc(-c2ccc3cc(-c4ccc(C(=O)CNC(=O)OC(C)(C)C)cc4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate?

The InChIKey is DFYVBAKPAHOPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N5O5/c1-23(2)31(41-36(45)46-6)22-42-17-7-8-32(42)34-38-20-30(40-34)29-16-15-27-18-26(13-14-28(27)19-29)24-9-11-25(12-10-24)33(43)21-39-35(44)47-37(3,4)5/h9-16,18-20,23,31-32H,7-8,17,21-22H2,1-6H3,(H,38,40)(H,39,44)(H,41,45).

What are the key properties of tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate?

tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate has a molecular weight of 639.80 g/mol, XLogP of 7.12, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 91021864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).