2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide

C33H39N7O9 — CID 174325350

About 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide

2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide (PubChem CID 174325350) has the molecular formula C33H39N7O9 and a molecular weight of 677.71 g/mol. Its IUPAC name is 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
• PubChem CID: 174325350
• Molecular Formula: C33H39N7O9
• Molecular Weight: 677.71 g/mol
• Exact Mass: 677.28
• IUPAC Name: 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide
• SMILES: CCc1c2c(nc3ccc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C33H39N7O9/c1-3-19-20-10-18(48-9-5-8-35-27(42)13-37-29(44)15-38-28(43)14-36-26(41)12-34)6-7-24(20)39-30-21(19)16-40-25(30)11-23-22(31(40)45)17-49-32(46)33(23,47)4-2/h6-7,10-11,47H,3-5,8-9,12-17,34H2,1-2H3,(H,35,42)(H,36,41)(H,37,44)(H,38,43)/t33-/m0/s1
• InChIKey: ZEPGFDDRTIKDQR-XIFFEERXSA-N
• XLogP: -1.17
• TPSA: 233.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.71
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	6
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-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide?

The IUPAC name of 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide (CID 174325350) is 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide?

The canonical SMILES for 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide is CCc1c2c(nc3ccc(OCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide?

The InChIKey is ZEPGFDDRTIKDQR-XIFFEERXSA-N. The full InChI is InChI=1S/C33H39N7O9/c1-3-19-20-10-18(48-9-5-8-35-27(42)13-37-29(44)15-38-28(43)14-36-26(41)12-34)6-7-24(20)39-30-21(19)16-40-25(30)11-23-22(31(40)45)17-49-32(46)33(23,47)4-2/h6-7,10-11,47H,3-5,8-9,12-17,34H2,1-2H3,(H,35,42)(H,36,41)(H,37,44)(H,38,43)/t33-/m0/s1.

What are the key properties of 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide?

2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide has a molecular weight of 677.71 g/mol, XLogP of -1.17, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[2-[[2-[3-[[(19S)-10,19-diethyl-19-hydroxy-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]oxy]propylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]acetamide is sourced from PubChem (CID 174325350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).