N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide

N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide (PubChem CID 159684237) has the molecular formula C59H66FN7O14 and a molecular weight of 1116.21 g/mol. Its IUPAC name is N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide.

Molecular Properties

Compound Name	N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide
PubChem CID	159684237
Molecular Formula	C59H66FN7O14
Molecular Weight	1116.21 g/mol
Exact Mass	1115.47
IUPAC Name	N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CO)NC(=O)CCCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3
InChI	InChI=1S/C59H66FN7O14/c1-3-59(80)42-26-47-54-40(30-67(47)57(78)41(42)32-81-58(59)79)53-44(19-18-39-33(2)43(60)27-45(64-54)52(39)53)65-56(77)46(31-68)63-49(73)16-10-9-15-37(70)28-62-55(76)35(24-34-12-6-4-7-13-34)25-38(71)29-61-48(72)20-17-36(69)14-8-5-11-23-66-50(74)21-22-51(66)75/h4,6-7,12-13,21-22,26-27,35,44,46,68,80H,3,5,8-11,14-20,23-25,28-32H2,1-2H3,(H,61,72)(H,62,76)(H,63,73)(H,65,77)/t35-,44+,46+,59+/m1/s1
InChIKey	WPCCLNYOFWJKJR-BJBQUSAISA-N
XLogP	3.12
TPSA	306.64 Å²
H-Bond Donors	6
H-Bond Acceptors	16
Rotatable Bonds	28
Heavy Atoms	81
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.21
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Analyze N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide?

The IUPAC name of N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide (CID 159684237) is N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide.

What is the SMILES notation for N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide?

The canonical SMILES for N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CO)NC(=O)CCCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3.

What is the InChIKey of N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide?

The InChIKey is WPCCLNYOFWJKJR-BJBQUSAISA-N. The full InChI is InChI=1S/C59H66FN7O14/c1-3-59(80)42-26-47-54-40(30-67(47)57(78)41(42)32-81-58(59)79)53-44(19-18-39-33(2)43(60)27-45(64-54)52(39)53)65-56(77)46(31-68)63-49(73)16-10-9-15-37(70)28-62-55(76)35(24-34-12-6-4-7-13-34)25-38(71)29-61-48(72)20-17-36(69)14-8-5-11-23-66-50(74)21-22-51(66)75/h4,6-7,12-13,21-22,26-27,35,44,46,68,80H,3,5,8-11,14-20,23-25,28-32H2,1-2H3,(H,61,72)(H,62,76)(H,63,73)(H,65,77)/t35-,44+,46+,59+/m1/s1.

What are the key properties of N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide?

Where does this data come from?

All data for N-[(4R)-4-benzyl-5-[[7-[[(2S)-1-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2,7-dioxoheptyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide is sourced from PubChem (CID 159684237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).