tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate

C30H39N7O5S2 — CID 137452672

IUPACtert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate
SMILESC[C@@H](CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCN(C)C)cs3)cs1)C1(CC1)NC2=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H39N7O5S2/c1-17(32-28(41)42-29(2,3)4)7-8-21-24-18(30(9-10-30)35-26(24)40)13-23(38)37(21)14-22-33-20(16-43-22)27-34-19(15-44-27)25(39)31-11-12-36(5)6/h13,15-17H,7-12,14H2,1-6H3,(H,31,39)(H,32,41)(H,35,40)/t17-/m0/s1
InChIKeyKYHZFJOKBIMYLB-KRWDZBQOSA-N
MW641.82 g/mol
LogP3.35
Rot. Bonds11

About tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate

tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate (PubChem CID 137452672) has the molecular formula C30H39N7O5S2 and a molecular weight of 641.82 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate
PubChem CID137452672
Molecular FormulaC30H39N7O5S2
Molecular Weight641.82 g/mol
Exact Mass641.25
IUPAC Nametert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate
SMILESC[C@@H](CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCN(C)C)cs3)cs1)C1(CC1)NC2=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H39N7O5S2/c1-17(32-28(41)42-29(2,3)4)7-8-21-24-18(30(9-10-30)35-26(24)40)13-23(38)37(21)14-22-33-20(16-43-22)27-34-19(15-44-27)25(39)31-11-12-36(5)6/h13,15-17H,7-12,14H2,1-6H3,(H,31,39)(H,32,41)(H,35,40)/t17-/m0/s1
InChIKeyKYHZFJOKBIMYLB-KRWDZBQOSA-N
XLogP3.35
TPSA147.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate (CID 137452672) is tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate is C[C@@H](CCc1c2c(cc(=O)n1Cc1nc(-c3nc(C(=O)NCCN(C)C)cs3)cs1)C1(CC1)NC2=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?
The InChIKey is KYHZFJOKBIMYLB-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H39N7O5S2/c1-17(32-28(41)42-29(2,3)4)7-8-21-24-18(30(9-10-30)35-26(24)40)13-23(38)37(21)14-22-33-20(16-43-22)27-34-19(15-44-27)25(39)31-11-12-36(5)6/h13,15-17H,7-12,14H2,1-6H3,(H,31,39)(H,32,41)(H,35,40)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate?
tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate has a molecular weight of 641.82 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-[5-[[4-[4-[2-(dimethylamino)ethylcarbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate is sourced from PubChem (CID 137452672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).