N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide

About N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide

N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide (PubChem CID 24822548) has the molecular formula C29H28N4O9 and a molecular weight of 576.56 g/mol. Its IUPAC name is N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide.

Molecular Properties

Compound Name	N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide
PubChem CID	24822548
Molecular Formula	C29H28N4O9
Molecular Weight	576.56 g/mol
Exact Mass	576.19
IUPAC Name	N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide
SMILES	COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@H](C2=O)N1C
InChI	InChI=1S/C29H28N4O9/c1-10-22(35)13-7-14-20-18-19(23(36)11(2)28(42-6)26(18)39)24(37)21(32(20)4)15(8-30)33(14)16(9-31-29(40)12(3)34)17(13)25(38)27(10)41-5/h14-16,20-21H,7,9H2,1-6H3,(H,31,40)/t14-,15-,16-,20-,21+/m0/s1
InChIKey	UYJJFMKOCOKQQK-KUVPCWQVSA-N
XLogP	-0.97
TPSA	180.25 Å²
H-Bond Donors	1
H-Bond Acceptors	12
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide?

The IUPAC name of N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide (CID 24822548) is N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide.

What is the SMILES notation for N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide?

The canonical SMILES for N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide is COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](CNC(=O)C(C)=O)N3[C@@H](C#N)[C@H](C2=O)N1C.

What is the InChIKey of N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide?

The InChIKey is UYJJFMKOCOKQQK-KUVPCWQVSA-N. The full InChI is InChI=1S/C29H28N4O9/c1-10-22(35)13-7-14-20-18-19(23(36)11(2)28(42-6)26(18)39)24(37)21(32(20)4)15(8-30)33(14)16(9-31-29(40)12(3)34)17(13)25(38)27(10)41-5/h14-16,20-21H,7,9H2,1-6H3,(H,31,40)/t14-,15-,16-,20-,21+/m0/s1.

What are the key properties of N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide?

N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide has a molecular weight of 576.56 g/mol, XLogP of -0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1R,2S,10R,12R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,14,16,19-pentaoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]-2-oxopropanamide is sourced from PubChem (CID 24822548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).