4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid

C55H70F2N4O13S — CID 155245493

About 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid

4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid (PubChem CID 155245493) has the molecular formula C55H70F2N4O13S and a molecular weight of 1065.24 g/mol. Its IUPAC name is 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid
• PubChem CID: 155245493
• Molecular Formula: C55H70F2N4O13S
• Molecular Weight: 1065.24 g/mol
• Exact Mass: 1064.46
• IUPAC Name: 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid
• SMILES: CCCCC(C)(O)SC(CC(=O)O)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([C@H](C)c2ccc([C@@H]3O[C@@H]4C[C@H]5[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)cc1
• InChI: InChI=1S/C55H70F2N4O13S/c1-8-9-20-53(7,72)75-41(26-46(67)68)49(71)58-22-19-45(66)59-30(3)47(69)60-31(4)48(70)61-35-16-14-33(15-17-35)29(2)32-10-12-34(13-11-32)50-73-44-25-37-38-24-40(56)39-23-36(63)18-21-51(39,5)54(38,57)42(64)27-52(37,6)55(44,74-50)43(65)28-62/h10-18,21,23,29-31,37-38,40-42,44,50,62,64,72H,8-9,19-20,22,24-28H2,1-7H3,(H,58,71)(H,59,66)(H,60,69)(H,61,70)(H,67,68)/t29-,30+,31+,37+,38+,40+,41?,42+,44-,50-,51+,52+,53?,54+,55-/m1/s1
• InChIKey: AAZGGWPDTRTBIN-PBWBBFKUSA-N
• XLogP: 5.41
• TPSA: 266.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1065.24
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid (CID 155245493) is 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid is CCCCC(C)(O)SC(CC(=O)O)C(=O)NCCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([C@H](C)c2ccc([C@@H]3O[C@@H]4C[C@H]5[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)cc1.

What is the InChIKey of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid?

The InChIKey is AAZGGWPDTRTBIN-PBWBBFKUSA-N. The full InChI is InChI=1S/C55H70F2N4O13S/c1-8-9-20-53(7,72)75-41(26-46(67)68)49(71)58-22-19-45(66)59-30(3)47(69)60-31(4)48(70)61-35-16-14-33(15-17-35)29(2)32-10-12-34(13-11-32)50-73-44-25-37-38-24-40(56)39-23-36(63)18-21-51(39,5)54(38,57)42(64)27-52(37,6)55(44,74-50)43(65)28-62/h10-18,21,23,29-31,37-38,40-42,44,50,62,64,72H,8-9,19-20,22,24-28H2,1-7H3,(H,58,71)(H,59,66)(H,60,69)(H,61,70)(H,67,68)/t29-,30+,31+,37+,38+,40+,41?,42+,44-,50-,51+,52+,53?,54+,55-/m1/s1.

What are the key properties of 4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid?

4-[[3-[[(2S)-1-[[(2S)-1-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid has a molecular weight of 1065.24 g/mol, XLogP of 5.41, 21 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-[4-[(1R)-1-[4-[(1S,2S,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]ethyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxopropyl]amino]-3-(2-hydroxyhexan-2-ylsulfanyl)-4-oxobutanoic acid is sourced from PubChem (CID 155245493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).