methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate

C22H29N5O5 — CID 71579621

IUPACmethyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1
InChIInChI=1S/C22H29N5O5/c1-13(2)18(26-22(30)32-4)20(28)27-11-5-6-17(27)19-23-12-16(25-19)14-7-9-15(10-8-14)24-21(29)31-3/h7-10,12-13,17-18H,5-6,11H2,1-4H3,(H,23,25)(H,24,29)(H,26,30)/t17-,18-/m0/s1
InChIKeyVOKOYAFTUMKXJH-ROUUACIJSA-N
MW443.50 g/mol
LogP3.30
Rot. Bonds6

About methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 71579621) has the molecular formula C22H29N5O5 and a molecular weight of 443.50 g/mol. Its IUPAC name is methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
PubChem CID71579621
Molecular FormulaC22H29N5O5
Molecular Weight443.50 g/mol
Exact Mass443.22
IUPAC Namemethyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1
InChIInChI=1S/C22H29N5O5/c1-13(2)18(26-22(30)32-4)20(28)27-11-5-6-17(27)19-23-12-16(25-19)14-7-9-15(10-8-14)24-21(29)31-3/h7-10,12-13,17-18H,5-6,11H2,1-4H3,(H,23,25)(H,24,29)(H,26,30)/t17-,18-/m0/s1
InChIKeyVOKOYAFTUMKXJH-ROUUACIJSA-N
XLogP3.30
TPSA125.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 71579621) is methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)cc1.
What is the InChIKey of methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?
The InChIKey is VOKOYAFTUMKXJH-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29N5O5/c1-13(2)18(26-22(30)32-4)20(28)27-11-5-6-17(27)19-23-12-16(25-19)14-7-9-15(10-8-14)24-21(29)31-3/h7-10,12-13,17-18H,5-6,11H2,1-4H3,(H,23,25)(H,24,29)(H,26,30)/t17-,18-/m0/s1.
What are the key properties of methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate?
methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 443.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 71579621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).