(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C40H48N4O2 — CID 160531612

About (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one

(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 160531612) has the molecular formula C40H48N4O2 and a molecular weight of 616.85 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• PubChem CID: 160531612
• Molecular Formula: C40H48N4O2
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.38
• IUPAC Name: (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
• SMILES: CC[C@@H]1CN[C@H](C2=NC=C(c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@@H]4CC[C@H](C)N4C(=O)[C@@H](C)C(C)C)=N3)C2)C1
• InChI: InChI=1S/C40H48N4O2/c1-6-25-13-35(41-19-25)36-16-28(20-42-36)26-8-10-30-29(14-26)21-46-39-18-31-27(15-33(30)39)9-11-34-32(31)17-37(43-34)38-12-7-23(4)44(38)40(45)24(5)22(2)3/h8,10,14-15,18,20,22-25,35,38,41H,6-7,9,11-13,16-17,19,21H2,1-5H3/t23-,24-,25-,35-,38-/m0/s1
• InChIKey: KIGXVQZZMLJICY-UAXDHHTLSA-N
• XLogP: 7.99
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The IUPAC name of (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 160531612) is (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

What is the SMILES notation for (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The canonical SMILES for (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC[C@@H]1CN[C@H](C2=NC=C(c3ccc4c(c3)COc3cc5c(cc3-4)CCC3=C5CC([C@@H]4CC[C@H](C)N4C(=O)[C@@H](C)C(C)C)=N3)C2)C1.

What is the InChIKey of (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

The InChIKey is KIGXVQZZMLJICY-UAXDHHTLSA-N. The full InChI is InChI=1S/C40H48N4O2/c1-6-25-13-35(41-19-25)36-16-28(20-42-36)26-8-10-30-29(14-26)21-46-39-18-31-27(15-33(30)39)9-11-34-32(31)17-37(43-34)38-12-7-23(4)44(38)40(45)24(5)22(2)3/h8,10,14-15,18,20,22-25,35,38,41H,6-7,9,11-13,16-17,19,21H2,1-5H3/t23-,24-,25-,35-,38-/m0/s1.

What are the key properties of (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one?

(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 616.85 g/mol, XLogP of 7.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-4-ethylpyrrolidin-2-yl]-3H-pyrrol-4-yl]-21-oxa-7-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),6,11,14(19),15,17-octaen-6-yl]-5-methylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 160531612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).