(4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid

C40H48N4O10 — CID 176767884

About (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid

(4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid (PubChem CID 176767884) has the molecular formula C40H48N4O10 and a molecular weight of 744.84 g/mol. Its IUPAC name is (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid
• PubChem CID: 176767884
• Molecular Formula: C40H48N4O10
• Molecular Weight: 744.84 g/mol
• Exact Mass: 744.34
• IUPAC Name: (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccn(Cc4cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CN)c4)c3)O[C@]12C(=O)CO
• InChI: InChI=1S/C40H48N4O10/c1-38-12-10-26(46)15-24(38)6-7-27-28-16-32-40(31(48)21-45,39(28,2)17-30(47)35(27)38)54-37(53-32)23-11-13-44(20-23)19-22-4-3-5-25(14-22)42-36(52)29(8-9-34(50)51)43-33(49)18-41/h3-5,10-15,20,27-30,32,35,37,45,47H,6-9,16-19,21,41H2,1-2H3,(H,42,52)(H,43,49)(H,50,51)/t27-,28-,29-,30-,32+,35+,37+,38-,39-,40+/m0/s1
• InChIKey: JZUJHMUSLMNILA-VRJDUTFMSA-N
• XLogP: 2.39
• TPSA: 219.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.84
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid (CID 176767884) is (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3ccn(Cc4cccc(NC(=O)[C@H](CCC(=O)O)NC(=O)CN)c4)c3)O[C@]12C(=O)CO.

What is the InChIKey of (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid?

The InChIKey is JZUJHMUSLMNILA-VRJDUTFMSA-N. The full InChI is InChI=1S/C40H48N4O10/c1-38-12-10-26(46)15-24(38)6-7-27-28-16-32-40(31(48)21-45,39(28,2)17-30(47)35(27)38)54-37(53-32)23-11-13-44(20-23)19-22-4-3-5-25(14-22)42-36(52)29(8-9-34(50)51)43-33(49)18-41/h3-5,10-15,20,27-30,32,35,37,45,47H,6-9,16-19,21,41H2,1-2H3,(H,42,52)(H,43,49)(H,50,51)/t27-,28-,29-,30-,32+,35+,37+,38-,39-,40+/m0/s1.

What are the key properties of (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid?

(4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid has a molecular weight of 744.84 g/mol, XLogP of 2.39, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(2-aminoacetyl)amino]-5-[3-[[3-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-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]pyrrol-1-yl]methyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 176767884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).