benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate

C74H90FN9O18 — CID 178180185

About benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate

benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate (PubChem CID 178180185) has the molecular formula C74H90FN9O18 and a molecular weight of 1412.58 g/mol. Its IUPAC name is benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate
• PubChem CID: 178180185
• Molecular Formula: C74H90FN9O18
• Molecular Weight: 1412.58 g/mol
• Exact Mass: 1411.64
• IUPAC Name: benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate
• SMILES: CCc1c2c(nc3cc(F)c(OCCCOCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCNC(=O)c4ccc(C(=O)NCCCC(=O)OCc5ccccc5)cc4)NC(=O)OCc4ccccc4)C(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C74H90FN9O18/c1-6-52-53-38-61(57(75)40-59(53)81-65-54(52)41-84-60(65)39-56-55(71(84)92)44-101-72(93)74(56,95)7-2)99-33-17-32-98-45-79-66(87)47(5)80-70(91)64(46(3)4)83-69(90)58(82-73(94)102-43-49-20-12-9-13-21-49)22-14-15-29-76-62(85)28-34-96-36-37-97-35-31-78-68(89)51-26-24-50(25-27-51)67(88)77-30-16-23-63(86)100-42-48-18-10-8-11-19-48/h8-13,18-21,24-27,38-40,46-47,58,64,95H,6-7,14-17,22-23,28-37,41-45H2,1-5H3,(H,76,85)(H,77,88)(H,78,89)(H,79,87)(H,80,91)(H,82,94)(H,83,90)/t47-,58-,64-,74-/m0/s1
• InChIKey: NDQOFEGVKHFBLV-RCRVJWSBSA-N
• XLogP: 5.97
• TPSA: 357.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 40
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1412.58
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate?

The IUPAC name of benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate (CID 178180185) is benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate.

What is the SMILES notation for benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate?

The canonical SMILES for benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate is CCc1c2c(nc3cc(F)c(OCCCOCNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)CCOCCOCCNC(=O)c4ccc(C(=O)NCCCC(=O)OCc5ccccc5)cc4)NC(=O)OCc4ccccc4)C(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate?

The InChIKey is NDQOFEGVKHFBLV-RCRVJWSBSA-N. The full InChI is InChI=1S/C74H90FN9O18/c1-6-52-53-38-61(57(75)40-59(53)81-65-54(52)41-84-60(65)39-56-55(71(84)92)44-101-72(93)74(56,95)7-2)99-33-17-32-98-45-79-66(87)47(5)80-70(91)64(46(3)4)83-69(90)58(82-73(94)102-43-49-20-12-9-13-21-49)22-14-15-29-76-62(85)28-34-96-36-37-97-35-31-78-68(89)51-26-24-50(25-27-51)67(88)77-30-16-23-63(86)100-42-48-18-10-8-11-19-48/h8-13,18-21,24-27,38-40,46-47,58,64,95H,6-7,14-17,22-23,28-37,41-45H2,1-5H3,(H,76,85)(H,77,88)(H,78,89)(H,79,87)(H,80,91)(H,82,94)(H,83,90)/t47-,58-,64-,74-/m0/s1.

What are the key properties of benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate?

benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate has a molecular weight of 1412.58 g/mol, XLogP of 5.97, 40 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[4-[2-[2-[3-[[(5S)-6-[[(2S)-1-[[(2S)-1-[3-[[(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]propoxymethylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]butanoate is sourced from PubChem (CID 178180185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).