4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid

C58H83N7O21 — CID 175706222

About 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid

4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid (PubChem CID 175706222) has the molecular formula C58H83N7O21 and a molecular weight of 1214.33 g/mol. Its IUPAC name is 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid
• PubChem CID: 175706222
• Molecular Formula: C58H83N7O21
• Molecular Weight: 1214.33 g/mol
• Exact Mass: 1213.56
• IUPAC Name: 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)O)C(=O)CCCNC(=O)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)ccc3nc2-1
• InChI: InChI=1S/C58H83N7O21/c1-3-58(76)45-38-47-55-42(39-65(47)56(74)44(45)40-85-57(58)75)36-41-37-43(9-10-46(41)63-55)86-54(73)14-12-51(69)61-17-20-64(19-16-60-50(68)11-13-53(71)72)52(70)8-5-15-59-48(66)6-4-7-49(67)62-18-21-78-24-25-80-28-29-82-32-33-84-35-34-83-31-30-81-27-26-79-23-22-77-2/h9-10,36-38,76H,3-8,11-35,39-40H2,1-2H3,(H,59,66)(H,60,68)(H,61,69)(H,62,67)(H,71,72)/t58-/m0/s1
• InChIKey: LQNXOGSYRJJTCP-XKJQNMSGSA-N
• XLogP: 0.64
• TPSA: 355.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 46
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.33
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid (CID 175706222) is 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)CCC(=O)NCCN(CCNC(=O)CCC(=O)O)C(=O)CCCNC(=O)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOC)ccc3nc2-1.

What is the InChIKey of 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid?

The InChIKey is LQNXOGSYRJJTCP-XKJQNMSGSA-N. The full InChI is InChI=1S/C58H83N7O21/c1-3-58(76)45-38-47-55-42(39-65(47)56(74)44(45)40-85-57(58)75)36-41-37-43(9-10-46(41)63-55)86-54(73)14-12-51(69)61-17-20-64(19-16-60-50(68)11-13-53(71)72)52(70)8-5-15-59-48(66)6-4-7-49(67)62-18-21-78-24-25-80-28-29-82-32-33-84-35-34-83-31-30-81-27-26-79-23-22-77-2/h9-10,36-38,76H,3-8,11-35,39-40H2,1-2H3,(H,59,66)(H,60,68)(H,61,69)(H,62,67)(H,71,72)/t58-/m0/s1.

What are the key properties of 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid?

4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid has a molecular weight of 1214.33 g/mol, XLogP of 0.64, 46 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[4-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxy]-4-oxobutanoyl]amino]ethyl-[4-[[5-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoyl]amino]butanoyl]amino]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 175706222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).