(2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide

C37H39F2N5O7 — CID 170118553

About (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide

(2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide (PubChem CID 170118553) has the molecular formula C37H39F2N5O7 and a molecular weight of 703.74 g/mol. Its IUPAC name is (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide.

Molecular Properties

• Compound Name: (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide
• PubChem CID: 170118553
• Molecular Formula: C37H39F2N5O7
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.28
• IUPAC Name: (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide
• SMILES: CCc1c2c(nc3ccc(OCc4c(F)cc(NC(=O)[C@@H](C)CCCCNC(N)=O)cc4F)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C37H39F2N5O7/c1-4-22-23-14-21(50-18-26-28(38)12-20(13-29(26)39)42-33(45)19(3)8-6-7-11-41-36(40)48)9-10-30(23)43-32-24(22)16-44-31(32)15-27-25(34(44)46)17-51-35(47)37(27,49)5-2/h9-10,12-15,19,49H,4-8,11,16-18H2,1-3H3,(H,42,45)(H3,40,41,48)/t19-,37-/m0/s1
• InChIKey: COKBDNRNJNKTRX-WYLSIVMYSA-N
• XLogP: 4.91
• TPSA: 174.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide?

The IUPAC name of (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide (CID 170118553) is (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide.

What is the SMILES notation for (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide?

The canonical SMILES for (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide is CCc1c2c(nc3ccc(OCc4c(F)cc(NC(=O)[C@@H](C)CCCCNC(N)=O)cc4F)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide?

The InChIKey is COKBDNRNJNKTRX-WYLSIVMYSA-N. The full InChI is InChI=1S/C37H39F2N5O7/c1-4-22-23-14-21(50-18-26-28(38)12-20(13-29(26)39)42-33(45)19(3)8-6-7-11-41-36(40)48)9-10-30(23)43-32-24(22)16-44-31(32)15-27-25(34(44)46)17-51-35(47)37(27,49)5-2/h9-10,12-15,19,49H,4-8,11,16-18H2,1-3H3,(H,42,45)(H3,40,41,48)/t19-,37-/m0/s1.

What are the key properties of (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide?

(2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide has a molecular weight of 703.74 g/mol, XLogP of 4.91, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(carbamoylamino)-N-[4-[[(19S)-10,19-diethyl-19-hydroxy-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-7-yl]oxymethyl]-3,5-difluorophenyl]-2-methylhexanamide is sourced from PubChem (CID 170118553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).