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

C29H37ClN6O6 — CID 140914840

IUPACtert-butyl N-[(2S)-5-amino-1-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOc1cc(CO)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(40)34-22(5-6-25(31)38)27(39)32-18-7-9-35(14-18)19-8-10-36-15-23(33-26(36)12-19)20-13-21(30)24(41-4)11-17(20)16-37/h8,10-13,15,18,22,37H,5-7,9,14,16H2,1-4H3,(H2,31,38)(H,32,39)(H,34,40)/t18?,22-/m0/s1
InChIKeyIWAFDJXCZHZGDE-YSYXNDDBSA-N
MW601.10 g/mol
LogP3.01
Rot. Bonds10

About tert-butyl N-[(2S)-5-amino-1-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]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-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 140914840) 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-(hydroxymethyl)-4-methoxyphenyl]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-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID140914840
Molecular FormulaC29H37ClN6O6
Molecular Weight601.10 g/mol
Exact Mass600.25
IUPAC Nametert-butyl N-[(2S)-5-amino-1-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCOc1cc(CO)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(40)34-22(5-6-25(31)38)27(39)32-18-7-9-35(14-18)19-8-10-36-15-23(33-26(36)12-19)20-13-21(30)24(41-4)11-17(20)16-37/h8,10-13,15,18,22,37H,5-7,9,14,16H2,1-4H3,(H2,31,38)(H,32,39)(H,34,40)/t18?,22-/m0/s1
InChIKeyIWAFDJXCZHZGDE-YSYXNDDBSA-N
XLogP3.01
TPSA160.52 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.10
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(2S)-5-amino-1-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]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-(hydroxymethyl)-4-methoxyphenyl]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-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 140914840) is tert-butyl N-[(2S)-5-amino-1-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]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-(hydroxymethyl)-4-methoxyphenyl]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-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate is COc1cc(CO)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-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is IWAFDJXCZHZGDE-YSYXNDDBSA-N. The full InChI is InChI=1S/C29H37ClN6O6/c1-29(2,3)42-28(40)34-22(5-6-25(31)38)27(39)32-18-7-9-35(14-18)19-8-10-36-15-23(33-26(36)12-19)20-13-21(30)24(41-4)11-17(20)16-37/h8,10-13,15,18,22,37H,5-7,9,14,16H2,1-4H3,(H2,31,38)(H,32,39)(H,34,40)/t18?,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-5-amino-1-[[1-[2-[5-chloro-2-(hydroxymethyl)-4-methoxyphenyl]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-(hydroxymethyl)-4-methoxyphenyl]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 3.01, 10 rotatable bonds, 4 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-(hydroxymethyl)-4-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]pyrrolidin-3-yl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 140914840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).