6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide

C54H70FN9O10S — CID 170162827

About 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide

6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide (PubChem CID 170162827) has the molecular formula C54H70FN9O10S and a molecular weight of 1056.27 g/mol. Its IUPAC name is 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
• PubChem CID: 170162827
• Molecular Formula: C54H70FN9O10S
• Molecular Weight: 1056.27 g/mol
• Exact Mass: 1055.50
• IUPAC Name: 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide
• SMILES: CCCN(CCC)CCCCC(NC(=O)C(NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)C(=O)NCC(=O)NCCCc1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C54H70FN9O10S/c1-8-22-63(23-9-2)24-15-14-19-42(61-50(68)47(33(4)5)62-45(65)20-13-11-12-17-35-28-58-53(59-29-35)75(7,72)73)49(67)57-30-46(66)56-21-16-18-36-37-25-34(6)41(55)27-43(37)60-48-38(36)31-64-44(48)26-40-39(51(64)69)32-74-52(70)54(40,71)10-3/h25-29,33,42,47,71H,8-11,13-16,18-24,30-32H2,1-7H3,(H,56,66)(H,57,67)(H,61,68)(H,62,65)/t42?,47?,54-/m0/s1
• InChIKey: NOJMSLRIPCDGHO-VXJVQTMBSA-N
• XLogP: 4.03
• TPSA: 260.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.27
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The IUPAC name of 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide (CID 170162827) is 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide.

What is the SMILES notation for 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The canonical SMILES for 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide is CCCN(CCC)CCCCC(NC(=O)C(NC(=O)CCCC#Cc1cnc(S(C)(=O)=O)nc1)C(C)C)C(=O)NCC(=O)NCCCc1c2c(nc3cc(F)c(C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

The InChIKey is NOJMSLRIPCDGHO-VXJVQTMBSA-N. The full InChI is InChI=1S/C54H70FN9O10S/c1-8-22-63(23-9-2)24-15-14-19-42(61-50(68)47(33(4)5)62-45(65)20-13-11-12-17-35-28-58-53(59-29-35)75(7,72)73)49(67)57-30-46(66)56-21-16-18-36-37-25-34(6)41(55)27-43(37)60-48-38(36)31-64-44(48)26-40-39(51(64)69)32-74-52(70)54(40,71)10-3/h25-29,33,42,47,71H,8-11,13-16,18-24,30-32H2,1-7H3,(H,56,66)(H,57,67)(H,61,68)(H,62,65)/t42?,47?,54-/m0/s1.

What are the key properties of 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide?

6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide has a molecular weight of 1056.27 g/mol, XLogP of 4.03, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(dipropylamino)-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]propylamino]-2-oxoethyl]-2-[[3-methyl-2-[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]butanoyl]amino]hexanamide is sourced from PubChem (CID 170162827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).