2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide

C51H49Cl2N17O6S2 — CID 137473079

IUPAC2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)c(N[C@@H]4C[C@@H](c5nc(C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)NC)cs5)N(C(=O)c5cn6cc(Cl)ccc6n5)C4)cc3n2)n1
InChIInChI=1S/C51H49Cl2N17O6S2/c1-55-44(71)34(9-25-14-58-32-6-4-3-5-30(25)32)63-46(73)38-23-78-49(66-38)41-12-29(18-70(41)51(76)36-20-67-16-26(52)7-8-42(67)61-36)60-33-13-43-62-37(21-68(43)19-31(33)53)50(75)69-17-27(54)10-40(69)48-65-39(22-77-48)47(74)64-35(45(72)56-2)11-28-15-57-24-59-28/h3-8,13-16,19-24,27,29,34-35,40-41,58,60H,9-12,17-18,54H2,1-2H3,(H,55,71)(H,56,72)(H,57,59)(H,63,73)(H,64,74)/t27-,29-,34+,35+,40+,41+/m1/s1
InChIKeyQMTQKVARBAYHHR-IWXYVORASA-N
MW1131.11 g/mol
LogP4.56
Rot. Bonds16

About 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137473079) has the molecular formula C51H49Cl2N17O6S2 and a molecular weight of 1131.11 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID137473079
Molecular FormulaC51H49Cl2N17O6S2
Molecular Weight1131.11 g/mol
Exact Mass1129.29
IUPAC Name2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide
SMILESCNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)c(N[C@@H]4C[C@@H](c5nc(C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)NC)cs5)N(C(=O)c5cn6cc(Cl)ccc6n5)C4)cc3n2)n1
InChIInChI=1S/C51H49Cl2N17O6S2/c1-55-44(71)34(9-25-14-58-32-6-4-3-5-30(25)32)63-46(73)38-23-78-49(66-38)41-12-29(18-70(41)51(76)36-20-67-16-26(52)7-8-42(67)61-36)60-33-13-43-62-37(21-68(43)19-31(33)53)50(75)69-17-27(54)10-40(69)48-65-39(22-77-48)47(74)64-35(45(72)56-2)11-28-15-57-24-59-28/h3-8,13-16,19-24,27,29,34-35,40-41,58,60H,9-12,17-18,54H2,1-2H3,(H,55,71)(H,56,72)(H,57,59)(H,63,73)(H,64,74)/t27-,29-,34+,35+,40+,41+/m1/s1
InChIKeyQMTQKVARBAYHHR-IWXYVORASA-N
XLogP4.56
TPSA299.92 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.11
LogP ≤ 54.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide (CID 137473079) is 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide is CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)c(N[C@@H]4C[C@@H](c5nc(C(=O)N[C@@H](Cc6c[nH]c7ccccc67)C(=O)NC)cs5)N(C(=O)c5cn6cc(Cl)ccc6n5)C4)cc3n2)n1.
What is the InChIKey of 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is QMTQKVARBAYHHR-IWXYVORASA-N. The full InChI is InChI=1S/C51H49Cl2N17O6S2/c1-55-44(71)34(9-25-14-58-32-6-4-3-5-30(25)32)63-46(73)38-23-78-49(66-38)41-12-29(18-70(41)51(76)36-20-67-16-26(52)7-8-42(67)61-36)60-33-13-43-62-37(21-68(43)19-31(33)53)50(75)69-17-27(54)10-40(69)48-65-39(22-77-48)47(74)64-35(45(72)56-2)11-28-15-57-24-59-28/h3-8,13-16,19-24,27,29,34-35,40-41,58,60H,9-12,17-18,54H2,1-2H3,(H,55,71)(H,56,72)(H,57,59)(H,63,73)(H,64,74)/t27-,29-,34+,35+,40+,41+/m1/s1.
What are the key properties of 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide?
2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1131.11 g/mol, XLogP of 4.56, 16 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4R)-4-amino-1-[6-chloro-7-[[(3R,5S)-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)-5-[4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pyrrolidin-3-yl]amino]imidazo[1,2-a]pyridine-2-carbonyl]pyrrolidin-2-yl]-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137473079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).