propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate

C50H49Cl2N11O7 — CID 90457964

IUPACpropan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2cnc3nc(-c4cc(NC(=O)OC(C)C)ccc4Cl)[nH]c3c2)cc1.CC(C)OC(=O)Nc1ccc(Cl)c(-c2nc3ncc(-c4ccc(NC(=O)CN)cc4)cc3[nH]2)c1
InChIInChI=1S/C26H26ClN5O4.C24H23ClN6O3/c1-14(2)35-25(33)29-18-7-5-16(6-8-18)17-11-22-24(28-13-17)32-23(31-22)20-12-19(9-10-21(20)27)30-26(34)36-15(3)4;1-13(2)34-24(33)29-17-7-8-19(25)18(10-17)22-30-20-9-15(12-27-23(20)31-22)14-3-5-16(6-4-14)28-21(32)11-26/h5-15H,1-4H3,(H,29,33)(H,30,34)(H,28,31,32);3-10,12-13H,11,26H2,1-2H3,(H,28,32)(H,29,33)(H,27,30,31)
InChIKeyAWUJKCYJADCLKU-UHFFFAOYSA-N
MW986.92 g/mol
LogP11.66
Rot. Bonds12

About propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate

propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate (PubChem CID 90457964) has the molecular formula C50H49Cl2N11O7 and a molecular weight of 986.92 g/mol. Its IUPAC name is propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate
PubChem CID90457964
Molecular FormulaC50H49Cl2N11O7
Molecular Weight986.92 g/mol
Exact Mass985.32
IUPAC Namepropan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2cnc3nc(-c4cc(NC(=O)OC(C)C)ccc4Cl)[nH]c3c2)cc1.CC(C)OC(=O)Nc1ccc(Cl)c(-c2nc3ncc(-c4ccc(NC(=O)CN)cc4)cc3[nH]2)c1
InChIInChI=1S/C26H26ClN5O4.C24H23ClN6O3/c1-14(2)35-25(33)29-18-7-5-16(6-8-18)17-11-22-24(28-13-17)32-23(31-22)20-12-19(9-10-21(20)27)30-26(34)36-15(3)4;1-13(2)34-24(33)29-17-7-8-19(25)18(10-17)22-30-20-9-15(12-27-23(20)31-22)14-3-5-16(6-4-14)28-21(32)11-26/h5-15H,1-4H3,(H,29,33)(H,30,34)(H,28,31,32);3-10,12-13H,11,26H2,1-2H3,(H,28,32)(H,29,33)(H,27,30,31)
InChIKeyAWUJKCYJADCLKU-UHFFFAOYSA-N
XLogP11.66
TPSA253.25 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500986.92
LogP ≤ 511.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate (CID 90457964) is propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2cnc3nc(-c4cc(NC(=O)OC(C)C)ccc4Cl)[nH]c3c2)cc1.CC(C)OC(=O)Nc1ccc(Cl)c(-c2nc3ncc(-c4ccc(NC(=O)CN)cc4)cc3[nH]2)c1.
What is the InChIKey of propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate?
The InChIKey is AWUJKCYJADCLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O4.C24H23ClN6O3/c1-14(2)35-25(33)29-18-7-5-16(6-8-18)17-11-22-24(28-13-17)32-23(31-22)20-12-19(9-10-21(20)27)30-26(34)36-15(3)4;1-13(2)34-24(33)29-17-7-8-19(25)18(10-17)22-30-20-9-15(12-27-23(20)31-22)14-3-5-16(6-4-14)28-21(32)11-26/h5-15H,1-4H3,(H,29,33)(H,30,34)(H,28,31,32);3-10,12-13H,11,26H2,1-2H3,(H,28,32)(H,29,33)(H,27,30,31).
What are the key properties of propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate?
propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate has a molecular weight of 986.92 g/mol, XLogP of 11.66, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[3-[6-[4-[(2-aminoacetyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]carbamate;propan-2-yl N-[4-[2-[2-chloro-5-(propan-2-yloxycarbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]phenyl]carbamate is sourced from PubChem (CID 90457964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).