[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate — IUPAC name, SMILES, InChIKey & properties

Name: [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate

[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate (PubChem CID 167618646) has the molecular formula C59H71FN8O12 and a molecular weight of 1103.26 g/mol. Its IUPAC name is [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate.

Molecular Properties

Compound Name	[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate
PubChem CID	167618646
Molecular Formula	C59H71FN8O12
Molecular Weight	1103.26 g/mol
Exact Mass	1102.52
IUPAC Name	[4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate
SMILES	CCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OCN(CCN(C)C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
InChI	InChI=1S/C59H71FN8O12/c1-9-47(70)62-43-20-19-38-35(6)42(60)28-44-51(38)52(43)39-29-68-45(54(39)63-44)27-41-40(56(68)75)31-78-57(76)59(41,10-2)80-32-66(25-24-65(7)8)58(77)79-30-36-15-17-37(18-16-36)61-55(74)34(5)26-46(69)53(33(3)4)64-48(71)14-12-11-13-23-67-49(72)21-22-50(67)73/h15-18,21-22,27-28,33-34,43,53H,9-14,19-20,23-26,29-32H2,1-8H3,(H,61,74)(H,62,70)(H,64,71)/t34-,43+,53+,59+/m1/s1
InChIKey	IFDYENPBCYKWOB-VRLKMVRGSA-N
XLogP	6.38
TPSA	244.95 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	24
Heavy Atoms	80
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.26
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}

Analyze [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate?

The IUPAC name of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate (CID 167618646) is [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate?

The canonical SMILES for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate is CCC(=O)N[C@H]1CCc2c(C)c(F)cc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OCN(CCN(C)C)C(=O)OCc1ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate?

The InChIKey is IFDYENPBCYKWOB-VRLKMVRGSA-N. The full InChI is InChI=1S/C59H71FN8O12/c1-9-47(70)62-43-20-19-38-35(6)42(60)28-44-51(38)52(43)39-29-68-45(54(39)63-44)27-41-40(56(68)75)31-78-57(76)59(41,10-2)80-32-66(25-24-65(7)8)58(77)79-30-36-15-17-37(18-16-36)61-55(74)34(5)26-46(69)53(33(3)4)64-48(71)14-12-11-13-23-67-49(72)21-22-50(67)73/h15-18,21-22,27-28,33-34,43,53H,9-14,19-20,23-26,29-32H2,1-8H3,(H,61,74)(H,62,70)(H,64,71)/t34-,43+,53+,59+/m1/s1.

What are the key properties of [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate?

Where does this data come from?

All data for [4-[[(2R,5S)-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-(dimethylamino)ethyl]-N-[[(10S,23S)-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-23-(propanoylamino)-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-10-yl]oxymethyl]carbamate is sourced from PubChem (CID 167618646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).