3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid

C46H50N4O14 — CID 162836008

About 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid

3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 162836008) has the molecular formula C46H50N4O14 and a molecular weight of 882.92 g/mol. Its IUPAC name is 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid
• PubChem CID: 162836008
• Molecular Formula: C46H50N4O14
• Molecular Weight: 882.92 g/mol
• Exact Mass: 882.33
• IUPAC Name: 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid
• SMILES: COc1ccc2c(c1OCCO)O[C@H]1c3c(cc4c5c3[C@H](n3cc6cc[nH]c6c3)CC[C@@H]5C[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)O[C@@H](Cc3ccccc3)[C@@H]21
• InChI: InChI=1S/C46H50N4O14/c1-58-27-10-8-24-34-28(15-21-5-3-2-4-6-21)60-30-16-29-33-22(18-46(57)43(56)37(55)41(64-45(46)61-29)42(44(47)48)62-32(54)17-31(52)53)7-9-26(50-19-23-11-12-49-25(23)20-50)35(33)36(30)40(34)63-38(24)39(27)59-14-13-51/h2-6,8,10-12,16,19-20,22,26,28,34,37,40-45,49,51,55-57H,7,9,13-15,17-18,47-48H2,1H3,(H,52,53)/t22-,26-,28+,34-,37-,40-,41+,42+,43+,45-,46-/m1/s1
• InChIKey: WTFFCGMJOMZVBA-YITANFLNSA-N
• XLogP: 2.63
• TPSA: 272.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.92
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid (CID 162836008) is 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid is COc1ccc2c(c1OCCO)O[C@H]1c3c(cc4c5c3[C@H](n3cc6cc[nH]c6c3)CC[C@@H]5C[C@]3(O)[C@H](O4)O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@@H]3O)O[C@@H](Cc3ccccc3)[C@@H]21.

What is the InChIKey of 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid?

The InChIKey is WTFFCGMJOMZVBA-YITANFLNSA-N. The full InChI is InChI=1S/C46H50N4O14/c1-58-27-10-8-24-34-28(15-21-5-3-2-4-6-21)60-30-16-29-33-22(18-46(57)43(56)37(55)41(64-45(46)61-29)42(44(47)48)62-32(54)17-31(52)53)7-9-26(50-19-23-11-12-49-25(23)20-50)35(33)36(30)40(34)63-38(24)39(27)59-14-13-51/h2-6,8,10-12,16,19-20,22,26,28,34,37,40-45,49,51,55-57H,7,9,13-15,17-18,47-48H2,1H3,(H,52,53)/t22-,26-,28+,34-,37-,40-,41+,42+,43+,45-,46-/m1/s1.

What are the key properties of 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid?

3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 882.92 g/mol, XLogP of 2.63, 12 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162836008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).