[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate

C47H47Cl2N9O7 — CID 137375281

About [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate

[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate (PubChem CID 137375281) has the molecular formula C47H47Cl2N9O7 and a molecular weight of 920.85 g/mol. Its IUPAC name is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate
• PubChem CID: 137375281
• Molecular Formula: C47H47Cl2N9O7
• Molecular Weight: 920.85 g/mol
• Exact Mass: 919.30
• IUPAC Name: [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate
• SMILES: CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](COC(=O)C3(NC(=O)CCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)CC3)c3cccc(Cl)c3)c2)c(Cl)cn1
• InChI: InChI=1S/C47H47Cl2N9O7/c1-25(2)32-19-34(40(60)21-39(32)59)43-55-56-46(64)58(43)31-8-9-38-28(17-31)10-14-57(38)15-11-42(61)54-47(12-13-47)45(63)65-24-37(27-6-5-7-30(48)16-27)53-44(62)36-18-29(22-50-36)33-20-41(52-26(3)4)51-23-35(33)49/h5-10,14,16-23,25-26,37,50,59-60H,11-13,15,24H2,1-4H3,(H,51,52)(H,53,62)(H,54,61)(H,56,64)/t37-/m1/s1
• InChIKey: WYLXSKOFVYOINF-DIPNUNPCSA-N
• XLogP: 7.99
• TPSA: 221.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	920.85
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate?

The IUPAC name of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate (CID 137375281) is [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate.

What is the SMILES notation for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate?

The canonical SMILES for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate is CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](COC(=O)C3(NC(=O)CCn4ccc5cc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)ccc54)CC3)c3cccc(Cl)c3)c2)c(Cl)cn1.

What is the InChIKey of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate?

The InChIKey is WYLXSKOFVYOINF-DIPNUNPCSA-N. The full InChI is InChI=1S/C47H47Cl2N9O7/c1-25(2)32-19-34(40(60)21-39(32)59)43-55-56-46(64)58(43)31-8-9-38-28(17-31)10-14-57(38)15-11-42(61)54-47(12-13-47)45(63)65-24-37(27-6-5-7-30(48)16-27)53-44(62)36-18-29(22-50-36)33-20-41(52-26(3)4)51-23-35(33)49/h5-10,14,16-23,25-26,37,50,59-60H,11-13,15,24H2,1-4H3,(H,51,52)(H,53,62)(H,54,61)(H,56,64)/t37-/m1/s1.

What are the key properties of [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate?

[(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate has a molecular weight of 920.85 g/mol, XLogP of 7.99, 16 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(3-chlorophenyl)-2-[[4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carbonyl]amino]ethyl] 1-[3-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]propanoylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 137375281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).