(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide

C46H56FN5O9 — CID 162074835

About (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide

(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide (PubChem CID 162074835) has the molecular formula C46H56FN5O9 and a molecular weight of 841.98 g/mol. Its IUPAC name is (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide
• PubChem CID: 162074835
• Molecular Formula: C46H56FN5O9
• Molecular Weight: 841.98 g/mol
• Exact Mass: 841.41
• IUPAC Name: (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide
• SMILES: CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C46H56FN5O9/c1-6-46(60)33-22-36-43-32(24-52(36)45(59)30(33)14-15-38(46)54)29(31-20-27(4)34(47)23-35(31)49-43)12-9-11-19-61-25-48-44(58)28(5)21-37(53)42(26(2)3)50-39(55)13-8-7-10-18-51-40(56)16-17-41(51)57/h16-17,20,22-23,26,28,42,60H,6-15,18-19,21,24-25H2,1-5H3,(H,48,58)(H,50,55)/t28-,42+,46+/m1/s1
• InChIKey: QKQSKYSHNJCFSR-LGRDQBTESA-N
• XLogP: 4.62
• TPSA: 194.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.98
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide?

The IUPAC name of (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide (CID 162074835) is (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CCCCOCNC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide?

The InChIKey is QKQSKYSHNJCFSR-LGRDQBTESA-N. The full InChI is InChI=1S/C46H56FN5O9/c1-6-46(60)33-22-36-43-32(24-52(36)45(59)30(33)14-15-38(46)54)29(31-20-27(4)34(47)23-35(31)49-43)12-9-11-19-61-25-48-44(58)28(5)21-37(53)42(26(2)3)50-39(55)13-8-7-10-18-51-40(56)16-17-41(51)57/h16-17,20,22-23,26,28,42,60H,6-15,18-19,21,24-25H2,1-5H3,(H,48,58)(H,50,55)/t28-,42+,46+/m1/s1.

What are the key properties of (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide?

(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide has a molecular weight of 841.98 g/mol, XLogP of 4.62, 20 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-N-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-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]butoxymethyl]-2,6-dimethyl-4-oxoheptanamide is sourced from PubChem (CID 162074835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).