tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate

C30H34ClN5O4S — CID 140526209

IUPACtert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate
SMILESC[C@@H](Oc1cc(-c2cnc3ccc(CN4CC[C@H](NC(=O)OC(C)(C)C)C4)cn23)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C30H34ClN5O4S/c1-18(21-7-5-6-8-22(21)31)39-24-13-25(41-27(24)28(32)37)23-14-33-26-10-9-19(16-36(23)26)15-35-12-11-20(17-35)34-29(38)40-30(2,3)4/h5-10,13-14,16,18,20H,11-12,15,17H2,1-4H3,(H2,32,37)(H,34,38)/t18-,20+/m1/s1
InChIKeyYQWKHQHZTBYWDP-QUCCMNQESA-N
MW596.15 g/mol
LogP6.05
Rot. Bonds8

About tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate (PubChem CID 140526209) has the molecular formula C30H34ClN5O4S and a molecular weight of 596.15 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate
PubChem CID140526209
Molecular FormulaC30H34ClN5O4S
Molecular Weight596.15 g/mol
Exact Mass595.20
IUPAC Nametert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate
SMILESC[C@@H](Oc1cc(-c2cnc3ccc(CN4CC[C@H](NC(=O)OC(C)(C)C)C4)cn23)sc1C(N)=O)c1ccccc1Cl
InChIInChI=1S/C30H34ClN5O4S/c1-18(21-7-5-6-8-22(21)31)39-24-13-25(41-27(24)28(32)37)23-14-33-26-10-9-19(16-36(23)26)15-35-12-11-20(17-35)34-29(38)40-30(2,3)4/h5-10,13-14,16,18,20H,11-12,15,17H2,1-4H3,(H2,32,37)(H,34,38)/t18-,20+/m1/s1
InChIKeyYQWKHQHZTBYWDP-QUCCMNQESA-N
XLogP6.05
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.15
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate (CID 140526209) is tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate is C[C@@H](Oc1cc(-c2cnc3ccc(CN4CC[C@H](NC(=O)OC(C)(C)C)C4)cn23)sc1C(N)=O)c1ccccc1Cl.
What is the InChIKey of tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate?
The InChIKey is YQWKHQHZTBYWDP-QUCCMNQESA-N. The full InChI is InChI=1S/C30H34ClN5O4S/c1-18(21-7-5-6-8-22(21)31)39-24-13-25(41-27(24)28(32)37)23-14-33-26-10-9-19(16-36(23)26)15-35-12-11-20(17-35)34-29(38)40-30(2,3)4/h5-10,13-14,16,18,20H,11-12,15,17H2,1-4H3,(H2,32,37)(H,34,38)/t18-,20+/m1/s1.
What are the key properties of tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 596.15 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]imidazo[1,2-a]pyridin-6-yl]methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 140526209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).