2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid

C47H60N4O12 — CID 118593592

About 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid

2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid (PubChem CID 118593592) has the molecular formula C47H60N4O12 and a molecular weight of 873.01 g/mol. Its IUPAC name is 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid
• PubChem CID: 118593592
• Molecular Formula: C47H60N4O12
• Molecular Weight: 873.01 g/mol
• Exact Mass: 872.42
• IUPAC Name: 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid
• SMILES: CCCCCCC(NC(=O)CCC(=O)Cc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CCC(=O)NC(CCCCCC)C(=O)O)C(=O)O
• InChI: InChI=1S/C47H60N4O12/c1-5-9-11-13-15-36(44(57)58)48-39(53)20-18-29(52)23-28-17-19-35-31(24-28)30(7-3)32-26-51-38(42(32)50-35)25-34-33(43(51)56)27-62-46(61)47(34,8-4)63-41(55)22-21-40(54)49-37(45(59)60)16-14-12-10-6-2/h17,19,24-25,36-37H,5-16,18,20-23,26-27H2,1-4H3,(H,48,53)(H,49,54)(H,57,58)(H,59,60)/t36?,37?,47-/m0/s1
• InChIKey: SIPNXQIHQJVSRY-UGXNLQOHSA-N
• XLogP: 5.94
• TPSA: 237.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.01
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid?

The IUPAC name of 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid (CID 118593592) is 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid.

What is the SMILES notation for 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid?

The canonical SMILES for 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid is CCCCCCC(NC(=O)CCC(=O)Cc1ccc2nc3c(c(CC)c2c1)Cn1c-3cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)CCC(=O)NC(CCCCCC)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid?

The InChIKey is SIPNXQIHQJVSRY-UGXNLQOHSA-N. The full InChI is InChI=1S/C47H60N4O12/c1-5-9-11-13-15-36(44(57)58)48-39(53)20-18-29(52)23-28-17-19-35-31(24-28)30(7-3)32-26-51-38(42(32)50-35)25-34-33(43(51)56)27-62-46(61)47(34,8-4)63-41(55)22-21-40(54)49-37(45(59)60)16-14-12-10-6-2/h17,19,24-25,36-37H,5-16,18,20-23,26-27H2,1-4H3,(H,48,53)(H,49,54)(H,57,58)(H,59,60)/t36?,37?,47-/m0/s1.

What are the key properties of 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid?

2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid has a molecular weight of 873.01 g/mol, XLogP of 5.94, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(19S)-19-[4-(1-carboxyheptylamino)-4-oxobutanoyl]oxy-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]-4-oxopentanoyl]amino]octanoic acid is sourced from PubChem (CID 118593592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).