N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide

C46H58FN7O11 — CID 166043534

About N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide (PubChem CID 166043534) has the molecular formula C46H58FN7O11 and a molecular weight of 904.01 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
• PubChem CID: 166043534
• Molecular Formula: C46H58FN7O11
• Molecular Weight: 904.01 g/mol
• Exact Mass: 903.42
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCCCOCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCN4C(=O)CC(C)C4=O)c(C)c(F)cc3nc2-1
• InChI: InChI=1S/C46H58FN7O11/c1-7-46(63)33-19-36-39-29(21-54(36)44(61)32(33)22-65-45(46)62)18-31-30(25(3)34(47)20-35(31)52-39)13-10-12-16-64-23-48-40(57)26(4)50-42(59)28(6)51-41(58)27(5)49-37(55)14-9-8-11-15-53-38(56)17-24(2)43(53)60/h18-20,24,26-28,63H,7-17,21-23H2,1-6H3,(H,48,57)(H,49,55)(H,50,59)(H,51,58)/t24?,26-,27-,28-,46-/m0/s1
• InChIKey: ZWDIRSDYILVGAJ-RHAWUWFQSA-N
• XLogP: 2.41
• TPSA: 244.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.01
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide (CID 166043534) is N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCCCOCNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCN4C(=O)CC(C)C4=O)c(C)c(F)cc3nc2-1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

The InChIKey is ZWDIRSDYILVGAJ-RHAWUWFQSA-N. The full InChI is InChI=1S/C46H58FN7O11/c1-7-46(63)33-19-36-39-29(21-54(36)44(61)32(33)22-65-45(46)62)18-31-30(25(3)34(47)20-35(31)52-39)13-10-12-16-64-23-48-40(57)26(4)50-42(59)28(6)51-41(58)27(5)49-37(55)14-9-8-11-15-53-38(56)17-24(2)43(53)60/h18-20,24,26-28,63H,7-17,21-23H2,1-6H3,(H,48,57)(H,49,55)(H,50,59)(H,51,58)/t24?,26-,27-,28-,46-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide?

N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide has a molecular weight of 904.01 g/mol, XLogP of 2.41, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S)-1-[4-[(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),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide is sourced from PubChem (CID 166043534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).