4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid

C47H54F2N4O12S2 — CID 134491569

About 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid

4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid (PubChem CID 134491569) has the molecular formula C47H54F2N4O12S2 and a molecular weight of 969.09 g/mol. Its IUPAC name is 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid
• PubChem CID: 134491569
• Molecular Formula: C47H54F2N4O12S2
• Molecular Weight: 969.09 g/mol
• Exact Mass: 968.31
• IUPAC Name: 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid
• SMILES: C[C@H](NC(=O)CCNC(=O)C(S)CC(=O)O)C(=O)N[C@@H](C)C(=O)Nc1cccc(Sc2ccc([C@@H]3O[C@@H]4CC5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
• InChI: InChI=1S/C47H54F2N4O12S2/c1-23(51-38(58)13-15-50-42(63)34(66)20-39(59)60)40(61)52-24(2)41(62)53-26-6-5-7-29(16-26)67-28-10-8-25(9-11-28)43-64-37-19-30-31-18-33(48)32-17-27(55)12-14-44(32,3)46(31,49)35(56)21-45(30,4)47(37,65-43)36(57)22-54/h5-12,14,16-17,23-24,30-31,33-35,37,43,54,56,66H,13,15,18-22H2,1-4H3,(H,50,63)(H,51,58)(H,52,61)(H,53,62)(H,59,60)/t23-,24-,30?,31-,33-,34?,35-,37+,43+,44-,45-,46-,47+/m0/s1
• InChIKey: ZLNBHIRNRDWCPL-KZSNLVEWSA-N
• XLogP: 3.71
• TPSA: 246.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.09
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid?

The IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid (CID 134491569) is 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid.

What is the SMILES notation for 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid?

The canonical SMILES for 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid is C[C@H](NC(=O)CCNC(=O)C(S)CC(=O)O)C(=O)N[C@@H](C)C(=O)Nc1cccc(Sc2ccc([C@@H]3O[C@@H]4CC5[C@@H]6C[C@H](F)C7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.

What is the InChIKey of 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid?

The InChIKey is ZLNBHIRNRDWCPL-KZSNLVEWSA-N. The full InChI is InChI=1S/C47H54F2N4O12S2/c1-23(51-38(58)13-15-50-42(63)34(66)20-39(59)60)40(61)52-24(2)41(62)53-26-6-5-7-29(16-26)67-28-10-8-25(9-11-28)43-64-37-19-30-31-18-33(48)32-17-27(55)12-14-44(32,3)46(31,49)35(56)21-45(30,4)47(37,65-43)36(57)22-54/h5-12,14,16-17,23-24,30-31,33-35,37,43,54,56,66H,13,15,18-22H2,1-4H3,(H,50,63)(H,51,58)(H,52,61)(H,53,62)(H,59,60)/t23-,24-,30?,31-,33-,34?,35-,37+,43+,44-,45-,46-,47+/m0/s1.

What are the key properties of 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid?

4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid has a molecular weight of 969.09 g/mol, XLogP of 3.71, 16 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[(2S)-1-[[(2S)-1-[3-[4-[(1S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]phenyl]sulfanylanilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-4-oxo-3-sulfanylbutanoic acid is sourced from PubChem (CID 134491569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).