(2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide

C62H87FN12O19S — CID 170162762

About (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide

(2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide (PubChem CID 170162762) has the molecular formula C62H87FN12O19S and a molecular weight of 1355.51 g/mol. Its IUPAC name is (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide
• PubChem CID: 170162762
• Molecular Formula: C62H87FN12O19S
• Molecular Weight: 1355.51 g/mol
• Exact Mass: 1354.59
• IUPAC Name: (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(C)C
• InChI: InChI=1S/C62H87FN12O19S/c1-6-62(82)47-30-52-56-45(36-75(52)59(80)46(47)38-94-60(62)81)44(43-29-41(4)48(63)31-50(43)69-56)34-65-53(76)35-66-57(78)49(9-7-8-10-64)70-58(79)55(40(2)3)71-54(77)39-93-28-27-92-26-25-91-24-23-90-22-21-89-20-19-88-18-17-87-16-15-86-14-13-85-12-11-74-37-51(72-73-74)42-32-67-61(68-33-42)95(5,83)84/h29-33,37,40,49,55,82H,6-28,34-36,38-39,64H2,1-5H3,(H,65,76)(H,66,78)(H,70,79)(H,71,77)/t49-,55-,62-/m0/s1
• InChIKey: VCONDGBGMPTCTL-NBSZMVLASA-N
• XLogP: 0.32
• TPSA: 397.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 45
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.51
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide (CID 170162762) is (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(C)C.

What is the InChIKey of (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?

The InChIKey is VCONDGBGMPTCTL-NBSZMVLASA-N. The full InChI is InChI=1S/C62H87FN12O19S/c1-6-62(82)47-30-52-56-45(36-75(52)59(80)46(47)38-94-60(62)81)44(43-29-41(4)48(63)31-50(43)69-56)34-65-53(76)35-66-57(78)49(9-7-8-10-64)70-58(79)55(40(2)3)71-54(77)39-93-28-27-92-26-25-91-24-23-90-22-21-89-20-19-88-18-17-87-16-15-86-14-13-85-12-11-74-37-51(72-73-74)42-32-67-61(68-33-42)95(5,83)84/h29-33,37,40,49,55,82H,6-28,34-36,38-39,64H2,1-5H3,(H,65,76)(H,66,78)(H,70,79)(H,71,77)/t49-,55-,62-/m0/s1.

What are the key properties of (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide?

(2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide has a molecular weight of 1355.51 g/mol, XLogP of 0.32, 45 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[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]methylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]hexanamide is sourced from PubChem (CID 170162762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).