(2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide

C59H78FN5O17S2 — CID 165081901

About (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide

(2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide (PubChem CID 165081901) has the molecular formula C59H78FN5O17S2 and a molecular weight of 1212.42 g/mol. Its IUPAC name is (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide.

Molecular Properties

• Compound Name: (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide
• PubChem CID: 165081901
• Molecular Formula: C59H78FN5O17S2
• Molecular Weight: 1212.42 g/mol
• Exact Mass: 1211.48
• IUPAC Name: (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CSCCSCNC(=O)[C@H](C)CC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C59H78FN5O17S2/c1-6-59(75)47-31-50-54-44(33-65(50)57(73)45(47)34-82-58(59)74)46(43-29-37(2)48(60)32-49(43)63-54)35-83-26-27-84-36-61-55(71)39(4)30-51(68)40(5)62-56(72)38(3)28-42(67)12-15-77-17-19-79-21-23-81-25-24-80-22-20-78-18-16-76-14-7-8-41(66)11-13-64-52(69)9-10-53(64)70/h9-10,29,31-32,38-40,75H,6-8,11-28,30,33-36H2,1-5H3,(H,61,71)(H,62,72)/t38-,39-,40-,59+/m1/s1
• InChIKey: VGKHMBJWXTVZPT-PTFFJBOJSA-N
• XLogP: 4.42
• TPSA: 283.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 41
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1212.42
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide?

The IUPAC name of (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide (CID 165081901) is (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide.

What is the SMILES notation for (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide?

The canonical SMILES for (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CSCCSCNC(=O)[C@H](C)CC(=O)[C@@H](C)NC(=O)[C@H](C)CC(=O)CCOCCOCCOCCOCCOCCOCCCC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide?

The InChIKey is VGKHMBJWXTVZPT-PTFFJBOJSA-N. The full InChI is InChI=1S/C59H78FN5O17S2/c1-6-59(75)47-31-50-54-44(33-65(50)57(73)45(47)34-82-58(59)74)46(43-29-37(2)48(60)32-49(43)63-54)35-83-26-27-84-36-61-55(71)39(4)30-51(68)40(5)62-56(72)38(3)28-42(67)12-15-77-17-19-79-21-23-81-25-24-80-22-20-78-18-16-76-14-7-8-41(66)11-13-64-52(69)9-10-53(64)70/h9-10,29,31-32,38-40,75H,6-8,11-28,30,33-36H2,1-5H3,(H,61,71)(H,62,72)/t38-,39-,40-,59+/m1/s1.

What are the key properties of (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide?

(2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide has a molecular weight of 1212.42 g/mol, XLogP of 4.42, 41 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-[2-[2-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[(2R,5R)-6-[2-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]methylsulfanyl]ethylsulfanylmethylamino]-5-methyl-3,6-dioxohexan-2-yl]-2-methyl-4-oxohexanamide is sourced from PubChem (CID 165081901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).