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

C40H44F2N2O10 — CID 174276870

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

(3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid (PubChem CID 174276870) has the molecular formula C40H44F2N2O10 and a molecular weight of 750.79 g/mol. Its IUPAC name is (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid
• PubChem CID: 174276870
• Molecular Formula: C40H44F2N2O10
• Molecular Weight: 750.79 g/mol
• Exact Mass: 750.30
• IUPAC Name: (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)c(N)c6)c5)O[C@@]4(C(=O)COC(=O)[C@@H](N)CC(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C40H44F2N2O10/c1-37-9-8-24(46)13-27(37)28(41)14-26-25-15-33-40(38(25,2)17-31(47)39(26,37)42,32(48)19-52-35(51)30(44)16-34(49)50)54-36(53-33)22-5-3-4-20(11-22)10-21-6-7-23(18-45)29(43)12-21/h3-9,11-13,25-26,28,30-31,33,36,45,47H,10,14-19,43-44H2,1-2H3,(H,49,50)/t25-,26-,28-,30-,31-,33+,36+,37-,38-,39-,40+/m0/s1
• InChIKey: XATYYABBSHWQQY-DULKGDLXSA-N
• XLogP: 3.35
• TPSA: 208.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.79
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid (CID 174276870) is (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid.

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

The canonical SMILES for (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid is C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)c(N)c6)c5)O[C@@]4(C(=O)COC(=O)[C@@H](N)CC(=O)O)[C@@]3(C)C[C@H](O)[C@@]12F.

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

The InChIKey is XATYYABBSHWQQY-DULKGDLXSA-N. The full InChI is InChI=1S/C40H44F2N2O10/c1-37-9-8-24(46)13-27(37)28(41)14-26-25-15-33-40(38(25,2)17-31(47)39(26,37)42,32(48)19-52-35(51)30(44)16-34(49)50)54-36(53-33)22-5-3-4-20(11-22)10-21-6-7-23(18-45)29(43)12-21/h3-9,11-13,25-26,28,30-31,33,36,45,47H,10,14-19,43-44H2,1-2H3,(H,49,50)/t25-,26-,28-,30-,31-,33+,36+,37-,38-,39-,40+/m0/s1.

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

(3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid has a molecular weight of 750.79 g/mol, XLogP of 3.35, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 174276870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).