(2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

C55H69FN12O11S — CID 167175287

About (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

(2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (PubChem CID 167175287) has the molecular formula C55H69FN12O11S and a molecular weight of 1125.29 g/mol. Its IUPAC name is (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• PubChem CID: 167175287
• Molecular Formula: C55H69FN12O11S
• Molecular Weight: 1125.29 g/mol
• Exact Mass: 1124.49
• IUPAC Name: (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• SMILES: CCN(CC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(C)C)C(=O)NCC(=O)NCOCC#Cc1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C55H69FN12O11S/c1-8-55(75)40-24-45-49-38(29-68(45)52(73)39(40)31-79-53(55)74)36(37-23-34(6)41(56)25-43(37)61-49)17-16-22-78-32-60-47(70)28-57-50(71)42(18-13-15-20-66(9-2)10-3)62-51(72)48(33(4)5)63-46(69)19-12-11-14-21-67-30-44(64-65-67)35-26-58-54(59-27-35)80(7,76)77/h23-27,30,33,42,48,75H,8-15,18-22,28-29,31-32H2,1-7H3,(H,57,71)(H,60,70)(H,62,72)(H,63,69)/t42-,48-,55-/m0/s1
• InChIKey: RKSHXQNPVFSOQL-VHWKXVSJSA-N
• XLogP: 2.94
• TPSA: 300.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.29
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (CID 167175287) is (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide.

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

The canonical SMILES for (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is CCN(CC)CCCC[C@H](NC(=O)[C@@H](NC(=O)CCCCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(C)C)C(=O)NCC(=O)NCOCC#Cc1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The InChIKey is RKSHXQNPVFSOQL-VHWKXVSJSA-N. The full InChI is InChI=1S/C55H69FN12O11S/c1-8-55(75)40-24-45-49-38(29-68(45)52(73)39(40)31-79-53(55)74)36(37-23-34(6)41(56)25-43(37)61-49)17-16-22-78-32-60-47(70)28-57-50(71)42(18-13-15-20-66(9-2)10-3)62-51(72)48(33(4)5)63-46(69)19-12-11-14-21-67-30-44(64-65-67)35-26-58-54(59-27-35)80(7,76)77/h23-27,30,33,42,48,75H,8-15,18-22,28-29,31-32H2,1-7H3,(H,57,71)(H,60,70)(H,62,72)(H,63,69)/t42-,48-,55-/m0/s1.

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

(2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide has a molecular weight of 1125.29 g/mol, XLogP of 2.94, 26 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(diethylamino)-N-[2-[3-[(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]prop-2-ynoxymethylamino]-2-oxoethyl]-2-[[(2S)-3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 167175287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).