(2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide

C32H42N4O4 — CID 54637683

About (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide

(2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide (PubChem CID 54637683) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide
• PubChem CID: 54637683
• Molecular Formula: C32H42N4O4
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.32
• IUPAC Name: (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H]1CCCN1C
• InChI: InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22-,27+,28-/m0/s1
• InChIKey: QNPXTRYBNJAKIP-VPCISXJNSA-N
• XLogP: 3.76
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide (CID 54637683) is (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide is C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)C(=O)[C@H]1CCCN1C.

What is the InChIKey of (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide?

The InChIKey is QNPXTRYBNJAKIP-VPCISXJNSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-21-17-36(22(2)19-37)32(39)30-29(25-13-8-9-14-26(25)35(30)5)24-12-7-6-11-23(24)20-40-28(21)18-34(4)31(38)27-15-10-16-33(27)3/h6-9,11-14,21-22,27-28,37H,10,15-20H2,1-5H3/t21-,22-,27+,28-/m0/s1.

What are the key properties of (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide?

(2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide has a molecular weight of 546.71 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[[(10R,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 54637683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).