6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

C57H75FN12O11S — CID 170163062

About 6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide

6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (PubChem CID 170163062) has the molecular formula C57H75FN12O11S and a molecular weight of 1155.36 g/mol. Its IUPAC name is 6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• PubChem CID: 170163062
• Molecular Formula: C57H75FN12O11S
• Molecular Weight: 1155.36 g/mol
• Exact Mass: 1154.54
• IUPAC Name: 6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide
• SMILES: CCCN(CCC)CCCCC(NC(=O)C(NC(=O)CCCCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(C)C)C(=O)NCC(=O)NCOC/C=C/c1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C57H75FN12O11S/c1-8-20-68(21-9-2)22-15-13-18-44(64-53(74)50(35(4)5)65-48(71)19-12-11-14-23-69-32-46(66-67-69)37-28-60-56(61-29-37)82(7,78)79)52(73)59-30-49(72)62-34-80-24-16-17-38-39-25-36(6)43(58)27-45(39)63-51-40(38)31-70-47(51)26-42-41(54(70)75)33-81-55(76)57(42,77)10-3/h16-17,25-29,32,35,44,50,77H,8-15,18-24,30-31,33-34H2,1-7H3,(H,59,73)(H,62,72)(H,64,74)(H,65,71)/b17-16+/t44?,50?,57-/m0/s1
• InChIKey: PRRORRJTFAIIBJ-NHXNBNSGSA-N
• XLogP: 4.38
• TPSA: 300.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.36
LogP ≤ 5	4.38
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'}

Frequently Asked Questions

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

The IUPAC name of 6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide (CID 170163062) is 6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide.

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

The canonical SMILES for 6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is CCCN(CCC)CCCCC(NC(=O)C(NC(=O)CCCCCn1cc(-c2cnc(S(C)(=O)=O)nc2)nn1)C(C)C)C(=O)NCC(=O)NCOC/C=C/c1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of 6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide?

The InChIKey is PRRORRJTFAIIBJ-NHXNBNSGSA-N. The full InChI is InChI=1S/C57H75FN12O11S/c1-8-20-68(21-9-2)22-15-13-18-44(64-53(74)50(35(4)5)65-48(71)19-12-11-14-23-69-32-46(66-67-69)37-28-60-56(61-29-37)82(7,78)79)52(73)59-30-49(72)62-34-80-24-16-17-38-39-25-36(6)43(58)27-45(39)63-51-40(38)31-70-47(51)26-42-41(54(70)75)33-81-55(76)57(42,77)10-3/h16-17,25-29,32,35,44,50,77H,8-15,18-24,30-31,33-34H2,1-7H3,(H,59,73)(H,62,72)(H,64,74)(H,65,71)/b17-16+/t44?,50?,57-/m0/s1.

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

6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide has a molecular weight of 1155.36 g/mol, XLogP of 4.38, 30 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dipropylamino)-N-[2-[[(E)-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-enoxy]methylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-[4-(2-methylsulfonylpyrimidin-5-yl)triazol-1-yl]hexanoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 170163062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).