N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]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-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide

N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide (PubChem CID 165053306) has the molecular formula C55H59FN6O13 and a molecular weight of 1031.10 g/mol. Its IUPAC name is N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide.

Molecular Properties

Compound Name	N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide
PubChem CID	165053306
Molecular Formula	C55H59FN6O13
Molecular Weight	1031.10 g/mol
Exact Mass	1030.41
IUPAC Name	N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]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)COCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3
InChI	InChI=1S/C55H59FN6O13/c1-3-55(73)40-24-44-51-38(28-62(44)53(71)39(40)29-75-54(55)72)50-42(15-14-37-31(2)41(56)25-43(60-51)49(37)50)59-46(67)30-74-21-19-35(64)26-58-52(70)33(22-32-10-6-4-7-11-32)23-36(65)27-57-45(66)16-13-34(63)12-8-5-9-20-61-47(68)17-18-48(61)69/h4,6-7,10-11,17-18,24-25,33,42,73H,3,5,8-9,12-16,19-23,26-30H2,1-2H3,(H,57,66)(H,58,70)(H,59,67)/t33-,42+,55+/m1/s1
InChIKey	BRPGCXBYOQLDIO-HDCJUJGGSA-N
XLogP	3.49
TPSA	266.54 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	25
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.10
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide?

The IUPAC name of N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide (CID 165053306) is N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide.

What is the SMILES notation for N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide?

The canonical SMILES for N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]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)COCCC(=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-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide?

The InChIKey is BRPGCXBYOQLDIO-HDCJUJGGSA-N. The full InChI is InChI=1S/C55H59FN6O13/c1-3-55(73)40-24-44-51-38(28-62(44)53(71)39(40)29-75-54(55)72)50-42(15-14-37-31(2)41(56)25-43(60-51)49(37)50)59-46(67)30-74-21-19-35(64)26-58-52(70)33(22-32-10-6-4-7-11-32)23-36(65)27-57-45(66)16-13-34(63)12-8-5-9-20-61-47(68)17-18-48(61)69/h4,6-7,10-11,17-18,24-25,33,42,73H,3,5,8-9,12-16,19-23,26-30H2,1-2H3,(H,57,66)(H,58,70)(H,59,67)/t33-,42+,55+/m1/s1.

What are the key properties of N-[(4R)-4-benzyl-5-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]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-[[4-[2-[[(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]-2-oxoethoxy]-2-oxobutyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide is sourced from PubChem (CID 165053306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).