N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide

C47H58F2N4O9 — CID 138699258

About N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide

N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide (PubChem CID 138699258) has the molecular formula C47H58F2N4O9 and a molecular weight of 861.00 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide
• PubChem CID: 138699258
• Molecular Formula: C47H58F2N4O9
• Molecular Weight: 861.00 g/mol
• Exact Mass: 860.42
• IUPAC Name: N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCCN[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cccc(Cc2ccc([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)c1
• InChI: InChI=1S/C47H58F2N4O9/c1-25(2)40(58)51-17-16-50-26(3)41(59)52-27(4)42(60)53-31-9-7-8-29(19-31)18-28-10-12-30(13-11-28)43-61-39-22-33-34-21-36(48)35-20-32(55)14-15-44(35,5)46(34,49)37(56)23-45(33,6)47(39,62-43)38(57)24-54/h7-15,19-20,25-27,33-34,36-37,39,43,50,54,56H,16-18,21-24H2,1-6H3,(H,51,58)(H,52,59)(H,53,60)/t26-,27-,33-,34-,36-,37-,39+,43+,44-,45-,46-,47+/m0/s1
• InChIKey: TXOLPWADTNREKC-HSSOWIGPSA-N
• XLogP: 4.11
• TPSA: 192.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.00
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide?

The IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide (CID 138699258) is N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide.

What is the SMILES notation for N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide?

The canonical SMILES for N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide is CC(C)C(=O)NCCN[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1cccc(Cc2ccc([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)c1.

What is the InChIKey of N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide?

The InChIKey is TXOLPWADTNREKC-HSSOWIGPSA-N. The full InChI is InChI=1S/C47H58F2N4O9/c1-25(2)40(58)51-17-16-50-26(3)41(59)52-27(4)42(60)53-31-9-7-8-29(19-31)18-28-10-12-30(13-11-28)43-61-39-22-33-34-21-36(48)35-20-32(55)14-15-44(35,5)46(34,49)37(56)23-45(33,6)47(39,62-43)38(57)24-54/h7-15,19-20,25-27,33-34,36-37,39,43,50,54,56H,16-18,21-24H2,1-6H3,(H,51,58)(H,52,59)(H,53,60)/t26-,27-,33-,34-,36-,37-,39+,43+,44-,45-,46-,47+/m0/s1.

What are the key properties of N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide?

N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide has a molecular weight of 861.00 g/mol, XLogP of 4.11, 14 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-[[(2S)-1-[3-[[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]methyl]anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 138699258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).