(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid

C64H76N6O14 — CID 162110417

About (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid

(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid (PubChem CID 162110417) has the molecular formula C64H76N6O14 and a molecular weight of 1153.34 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
• PubChem CID: 162110417
• Molecular Formula: C64H76N6O14
• Molecular Weight: 1153.34 g/mol
• Exact Mass: 1152.54
• IUPAC Name: (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
• SMILES: CCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)NCC(N)=O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C33H40N4O7.C31H36N2O7/c1-4-27(40)44-33(30(42)43)11-10-23-22-9-8-20-13-24-19(14-31(20,2)28(22)25(38)15-32(23,33)3)16-36-37(24)21-7-5-6-18(12-21)29(41)35-17-26(34)39;1-4-25(35)40-31(28(38)39)11-10-22-21-9-8-19-13-23-18(14-29(19,2)26(21)24(34)15-30(22,31)3)16-32-33(23)20-7-5-6-17(12-20)27(36)37/h5-7,12-13,16,22-23,25,28,38H,4,8-11,14-15,17H2,1-3H3,(H2,34,39)(H,35,41)(H,42,43);5-7,12-13,16,21-22,24,26,34H,4,8-11,14-15H2,1-3H3,(H,36,37)(H,38,39)/t22-,23-,25-,28+,31-,32-,33-;21-,22-,24-,26+,29-,30-,31-/m00/s1
• InChIKey: ZGBQDUWFMJBQJY-WOCBHKDBSA-N
• XLogP: 7.52
• TPSA: 312.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1153.34
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?

The IUPAC name of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid (CID 162110417) is (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid.

What is the SMILES notation for (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?

The canonical SMILES for (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid is CCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)NCC(N)=O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.CCC(=O)O[C@]1(C(=O)O)CC[C@H]2[C@@H]3CCC4=Cc5c(cnn5-c5cccc(C(=O)O)c5)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?

The InChIKey is ZGBQDUWFMJBQJY-WOCBHKDBSA-N. The full InChI is InChI=1S/C33H40N4O7.C31H36N2O7/c1-4-27(40)44-33(30(42)43)11-10-23-22-9-8-20-13-24-19(14-31(20,2)28(22)25(38)15-32(23,33)3)16-36-37(24)21-7-5-6-18(12-21)29(41)35-17-26(34)39;1-4-25(35)40-31(28(38)39)11-10-22-21-9-8-19-13-23-18(14-29(19,2)26(21)24(34)15-30(22,31)3)16-32-33(23)20-7-5-6-17(12-20)27(36)37/h5-7,12-13,16,22-23,25,28,38H,4,8-11,14-15,17H2,1-3H3,(H2,34,39)(H,35,41)(H,42,43);5-7,12-13,16,21-22,24,26,34H,4,8-11,14-15H2,1-3H3,(H,36,37)(H,38,39)/t22-,23-,25-,28+,31-,32-,33-;21-,22-,24-,26+,29-,30-,31-/m00/s1.

What are the key properties of (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid?

(1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid has a molecular weight of 1153.34 g/mol, XLogP of 7.52, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,13S,14S,17R,18S,20S)-7-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid;(1S,2R,13S,14S,17R,18S,20S)-7-(3-carboxyphenyl)-20-hydroxy-2,18-dimethyl-17-propanoyloxy-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid is sourced from PubChem (CID 162110417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).