tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate

C51H50Cl2N12O7 — CID 123769352

About tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 123769352) has the molecular formula C51H50Cl2N12O7 and a molecular weight of 1013.94 g/mol. Its IUPAC name is tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
• PubChem CID: 123769352
• Molecular Formula: C51H50Cl2N12O7
• Molecular Weight: 1013.94 g/mol
• Exact Mass: 1012.33
• IUPAC Name: tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC(=O)Nc2cnc3nc(-c4cc(NC(=O)c5cc(-c6ccc(C(=O)Nc7ccc(Cl)c(-c8nc9ncc(NCC%10CCNCC%10)cc9[nH]8)c7)o6)co5)ccc4Cl)[nH]c3c2)C1
• InChI: InChI=1S/C51H50Cl2N12O7/c1-51(2,3)72-50(69)65-15-12-28(25-65)16-43(66)58-33-21-39-47(57-24-33)64-45(62-39)35-19-31(5-7-37(35)53)60-49(68)42-17-29(26-70-42)40-8-9-41(71-40)48(67)59-30-4-6-36(52)34(18-30)44-61-38-20-32(23-56-46(38)63-44)55-22-27-10-13-54-14-11-27/h4-9,17-21,23-24,26-28,54-55H,10-16,22,25H2,1-3H3,(H,58,66)(H,59,67)(H,60,68)(H,56,61,63)(H,57,62,64)
• InChIKey: JIHPKMFKJUAERA-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 250.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1013.94
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate (CID 123769352) is tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)Nc2cnc3nc(-c4cc(NC(=O)c5cc(-c6ccc(C(=O)Nc7ccc(Cl)c(-c8nc9ncc(NCC%10CCNCC%10)cc9[nH]8)c7)o6)co5)ccc4Cl)[nH]c3c2)C1.

What is the InChIKey of tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?

The InChIKey is JIHPKMFKJUAERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50Cl2N12O7/c1-51(2,3)72-50(69)65-15-12-28(25-65)16-43(66)58-33-21-39-47(57-24-33)64-45(62-39)35-19-31(5-7-37(35)53)60-49(68)42-17-29(26-70-42)40-8-9-41(71-40)48(67)59-30-4-6-36(52)34(18-30)44-61-38-20-32(23-56-46(38)63-44)55-22-27-10-13-54-14-11-27/h4-9,17-21,23-24,26-28,54-55H,10-16,22,25H2,1-3H3,(H,58,66)(H,59,67)(H,60,68)(H,56,61,63)(H,57,62,64).

What are the key properties of tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 1013.94 g/mol, XLogP of 10.22, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[2-[2-chloro-5-[[4-[5-[[4-chloro-3-[6-(piperidin-4-ylmethylamino)-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]carbamoyl]furan-2-yl]furan-2-carbonyl]amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123769352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).