(2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid

C37H41N7O10 — CID 59492117

About (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid

(2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid (PubChem CID 59492117) has the molecular formula C37H41N7O10 and a molecular weight of 743.77 g/mol. Its IUPAC name is (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid
• PubChem CID: 59492117
• Molecular Formula: C37H41N7O10
• Molecular Weight: 743.77 g/mol
• Exact Mass: 743.29
• IUPAC Name: (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid
• SMILES: CC[C@@]1(OC(=O)COCC(=O)OCn2cc(CC(=O)NCCCC[C@H](NC)C(=O)O)nn2)C(=O)CCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
• InChI: InChI=1S/C37H41N7O10/c1-3-37(26-16-29-34-23(14-22-8-4-5-9-27(22)40-34)17-44(29)35(49)25(26)11-12-30(37)45)54-33(48)20-52-19-32(47)53-21-43-18-24(41-42-43)15-31(46)39-13-7-6-10-28(38-2)36(50)51/h4-5,8-9,14,16,18,28,38H,3,6-7,10-13,15,17,19-21H2,1-2H3,(H,39,46)(H,50,51)/t28-,37-/m0/s1
• InChIKey: QADAGBABGBHXPF-AIJWEMPKSA-N
• XLogP: 1.40
• TPSA: 222.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.77
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid?

The IUPAC name of (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid (CID 59492117) is (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid.

What is the SMILES notation for (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid?

The canonical SMILES for (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid is CC[C@@]1(OC(=O)COCC(=O)OCn2cc(CC(=O)NCCCC[C@H](NC)C(=O)O)nn2)C(=O)CCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.

What is the InChIKey of (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid?

The InChIKey is QADAGBABGBHXPF-AIJWEMPKSA-N. The full InChI is InChI=1S/C37H41N7O10/c1-3-37(26-16-29-34-23(14-22-8-4-5-9-27(22)40-34)17-44(29)35(49)25(26)11-12-30(37)45)54-33(48)20-52-19-32(47)53-21-43-18-24(41-42-43)15-31(46)39-13-7-6-10-28(38-2)36(50)51/h4-5,8-9,14,16,18,28,38H,3,6-7,10-13,15,17,19-21H2,1-2H3,(H,39,46)(H,50,51)/t28-,37-/m0/s1.

What are the key properties of (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid?

(2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid has a molecular weight of 743.77 g/mol, XLogP of 1.40, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[2-[1-[[2-[2-[[(19S)-19-ethyl-14,18-dioxo-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-2-oxoethoxy]acetyl]oxymethyl]triazol-4-yl]acetyl]amino]-2-(methylamino)hexanoic acid is sourced from PubChem (CID 59492117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).