tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate

C29H37ClN6O6 — CID 140914426

IUPACtert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl
InChIInChI=1S/C29H37ClN6O6/c1-29(2,3)42-28(39)34-21(6-7-25(31)37)27(38)32-17-8-10-35(15-17)18-9-11-36-16-22(33-26(36)12-18)19-13-20(30)24(41-5)14-23(19)40-4/h9,11-14,16-17,21H,6-8,10,15H2,1-5H3,(H2,31,37)(H,32,38)(H,34,39)/t17?,21-/m0/s1
InChIKeyDMCPLTPVTMEIKR-LFABVHOISA-N
MW601.10 g/mol
LogP3.53
Rot. Bonds10

About tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 140914426) has the molecular formula C29H37ClN6O6 and a molecular weight of 601.10 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID140914426
Molecular FormulaC29H37ClN6O6
Molecular Weight601.10 g/mol
Exact Mass600.25
IUPAC Nametert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl
InChIInChI=1S/C29H37ClN6O6/c1-29(2,3)42-28(39)34-21(6-7-25(31)37)27(38)32-17-8-10-35(15-17)18-9-11-36-16-22(33-26(36)12-18)19-13-20(30)24(41-5)14-23(19)40-4/h9,11-14,16-17,21H,6-8,10,15H2,1-5H3,(H2,31,37)(H,32,38)(H,34,39)/t17?,21-/m0/s1
InChIKeyDMCPLTPVTMEIKR-LFABVHOISA-N
XLogP3.53
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.10
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 140914426) is tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate is COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)C4)cc3n2)cc1Cl.
What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is DMCPLTPVTMEIKR-LFABVHOISA-N. The full InChI is InChI=1S/C29H37ClN6O6/c1-29(2,3)42-28(39)34-21(6-7-25(31)37)27(38)32-17-8-10-35(15-17)18-9-11-36-16-22(33-26(36)12-18)19-13-20(30)24(41-5)14-23(19)40-4/h9,11-14,16-17,21H,6-8,10,15H2,1-5H3,(H2,31,37)(H,32,38)(H,34,39)/t17?,21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 601.10 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-5-amino-1-[[1-[2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 140914426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).