benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C51H62FN7O13 — CID 178180112

About benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 178180112) has the molecular formula C51H62FN7O13 and a molecular weight of 1000.09 g/mol. Its IUPAC name is benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• PubChem CID: 178180112
• Molecular Formula: C51H62FN7O13
• Molecular Weight: 1000.09 g/mol
• Exact Mass: 999.44
• IUPAC Name: benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
• SMILES: CCc1c2c(nc3cc(F)c(OCCNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OCc4ccccc4)NC(=O)OC(C)(C)C)C(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C51H62FN7O13/c1-9-30-31-20-39(35(52)22-37(31)56-43-32(30)24-59-38(43)21-34-33(47(59)65)26-71-48(66)51(34,68)10-2)69-19-18-53-40(60)23-54-44(62)28(5)55-46(64)42(27(3)4)58-45(63)36(57-49(67)72-50(6,7)8)16-17-41(61)70-25-29-14-12-11-13-15-29/h11-15,20-22,27-28,36,42,68H,9-10,16-19,23-26H2,1-8H3,(H,53,60)(H,54,62)(H,55,64)(H,57,67)(H,58,63)/t28-,36-,42-,51-/m0/s1
• InChIKey: UDOCFUFGXKTYCH-SRZCJUKXSA-N
• XLogP: 3.45
• TPSA: 271.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.09
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The IUPAC name of benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 178180112) is benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

What is the SMILES notation for benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The canonical SMILES for benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CCc1c2c(nc3cc(F)c(OCCNC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OCc4ccccc4)NC(=O)OC(C)(C)C)C(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

The InChIKey is UDOCFUFGXKTYCH-SRZCJUKXSA-N. The full InChI is InChI=1S/C51H62FN7O13/c1-9-30-31-20-39(35(52)22-37(31)56-43-32(30)24-59-38(43)21-34-33(47(59)65)26-71-48(66)51(34,68)10-2)69-19-18-53-40(60)23-54-44(62)28(5)55-46(64)42(27(3)4)58-45(63)36(57-49(67)72-50(6,7)8)16-17-41(61)70-25-29-14-12-11-13-15-29/h11-15,20-22,27-28,36,42,68H,9-10,16-19,23-26H2,1-8H3,(H,53,60)(H,54,62)(H,55,64)(H,57,67)(H,58,63)/t28-,36-,42-,51-/m0/s1.

What are the key properties of benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?

benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 1000.09 g/mol, XLogP of 3.45, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-5-[[(2S)-1-[[(2S)-1-[[2-[2-[[(19S)-10,19-diethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-7-yl]oxy]ethylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 178180112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).