(2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide

C48H56N4O11 — CID 163751629

About (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide

(2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide (PubChem CID 163751629) has the molecular formula C48H56N4O11 and a molecular weight of 864.99 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide
• PubChem CID: 163751629
• Molecular Formula: C48H56N4O11
• Molecular Weight: 864.99 g/mol
• Exact Mass: 864.39
• IUPAC Name: (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide
• SMILES: C[C@H](NC(=O)CCN1C(=O)C=CC1O)C(=O)N[C@@H](C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1
• InChI: InChI=1S/C48H56N4O11/c1-26(49-39(57)17-19-52-40(58)14-15-41(52)59)43(60)50-27(2)44(61)51-32-7-5-6-29(21-32)20-28-8-10-30(11-9-28)45-62-38-23-35-34-13-12-31-22-33(54)16-18-46(31,3)42(34)36(55)24-47(35,4)48(38,63-45)37(56)25-53/h5-11,14-16,18,21-22,26-27,34-36,38,40,42,45,53,55,58H,12-13,17,19-20,23-25H2,1-4H3,(H,49,57)(H,50,60)(H,51,61)/t26-,27-,34-,35-,36-,38+,40?,42+,45+,46-,47-,48+/m0/s1
• InChIKey: LQLWSOCACZCMBQ-UVHKAYQASA-N
• XLogP: 2.93
• TPSA: 220.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.99
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide?

The IUPAC name of (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide (CID 163751629) is (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide is C[C@H](NC(=O)CCN1C(=O)C=CC1O)C(=O)N[C@@H](C)C(=O)Nc1cccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)c1.

What is the InChIKey of (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide?

The InChIKey is LQLWSOCACZCMBQ-UVHKAYQASA-N. The full InChI is InChI=1S/C48H56N4O11/c1-26(49-39(57)17-19-52-40(58)14-15-41(52)59)43(60)50-27(2)44(61)51-32-7-5-6-29(21-32)20-28-8-10-30(11-9-28)45-62-38-23-35-34-13-12-31-22-33(54)16-18-46(31,3)42(34)36(55)24-47(35,4)48(38,63-45)37(56)25-53/h5-11,14-16,18,21-22,26-27,34-36,38,40,42,45,53,55,58H,12-13,17,19-20,23-25H2,1-4H3,(H,49,57)(H,50,60)(H,51,61)/t26-,27-,34-,35-,36-,38+,40?,42+,45+,46-,47-,48+/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide?

(2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide has a molecular weight of 864.99 g/mol, XLogP of 2.93, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[3-[[4-[(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]phenyl]methyl]anilino]-1-oxopropan-2-yl]-2-[3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propanoylamino]propanamide is sourced from PubChem (CID 163751629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).