(2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide

(2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide (PubChem CID 167544156) has the molecular formula C57H61FN6O13 and a molecular weight of 1057.14 g/mol. Its IUPAC name is (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide.

Molecular Properties

Compound Name	(2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide
PubChem CID	167544156
Molecular Formula	C57H61FN6O13
Molecular Weight	1057.14 g/mol
Exact Mass	1056.43
IUPAC Name	(2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide
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)C1CCC(CN2C(=O)C=CC2=O)CC1)Cc1ccccc1)CC3
InChI	InChI=1S/C57H61FN6O13/c1-3-57(75)41-23-45-53-39(28-63(45)55(73)40(41)29-77-56(57)74)52-43(14-13-38-31(2)42(58)24-44(62-53)51(38)52)61-48(69)30-76-20-19-36(65)25-60-54(72)35(21-32-7-5-4-6-8-32)22-37(66)26-59-47(68)16-15-46(67)34-11-9-33(10-12-34)27-64-49(70)17-18-50(64)71/h4-8,17-18,23-24,33-35,43,75H,3,9-16,19-22,25-30H2,1-2H3,(H,59,68)(H,60,72)(H,61,69)/t33?,34?,35-,43+,57+/m1/s1
InChIKey	XROWKRVDKTXHQE-SBSWIKDTSA-N
XLogP	3.74
TPSA	266.54 Å²
H-Bond Donors	4
H-Bond Acceptors	15
Rotatable Bonds	22
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.14
LogP ≤ 5	3.74
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 (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide?

The IUPAC name of (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide (CID 167544156) is (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide.

What is the SMILES notation for (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide?

The canonical SMILES for (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide 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)C1CCC(CN2C(=O)C=CC2=O)CC1)Cc1ccccc1)CC3.

What is the InChIKey of (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide?

The InChIKey is XROWKRVDKTXHQE-SBSWIKDTSA-N. The full InChI is InChI=1S/C57H61FN6O13/c1-3-57(75)41-23-45-53-39(28-63(45)55(73)40(41)29-77-56(57)74)52-43(14-13-38-31(2)42(58)24-44(62-53)51(38)52)61-48(69)30-76-20-19-36(65)25-60-54(72)35(21-32-7-5-4-6-8-32)22-37(66)26-59-47(68)16-15-46(67)34-11-9-33(10-12-34)27-64-49(70)17-18-50(64)71/h4-8,17-18,23-24,33-35,43,75H,3,9-16,19-22,25-30H2,1-2H3,(H,59,68)(H,60,72)(H,61,69)/t33?,34?,35-,43+,57+/m1/s1.

What are the key properties of (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide?

Where does this data come from?

All data for (2R)-2-benzyl-5-[[4-[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexyl]-4-oxobutanoyl]amino]-N-[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]-4-oxopentanamide is sourced from PubChem (CID 167544156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).