(5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide — IUPAC name, SMILES, InChIKey & properties

Name: (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide

(5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide (PubChem CID 160579979) has the molecular formula C66H85FN8O17 and a molecular weight of 1281.44 g/mol. Its IUPAC name is (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name	(5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide
PubChem CID	160579979
Molecular Formula	C66H85FN8O17
Molecular Weight	1281.44 g/mol
Exact Mass	1280.60
IUPAC Name	(5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CCCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(O)CN(CCOCCOCCOCCO)C(=O)CCCCCN1C(=O)CC(C)C1=O)CC3
InChI	InChI=1S/C66H85FN8O17/c1-4-66(88)47-34-52-62-45(37-75(52)64(86)46(47)39-92-65(66)87)61-49(18-17-44-41(3)48(67)35-51(72-62)60(44)61)70-55(80)14-11-22-68-54(79)21-19-53(78)50(33-42-12-7-5-8-13-42)71-56(81)20-16-43(77)36-69-57(82)38-73(24-26-89-28-30-91-31-29-90-27-25-76)58(83)15-9-6-10-23-74-59(84)32-40(2)63(74)85/h5,7-8,12-13,34-35,40,49-50,57,69,76,82,88H,4,6,9-11,14-33,36-39H2,1-3H3,(H,68,79)(H,70,80)(H,71,81)/t40?,49?,50-,57?,66-/m0/s1
InChIKey	RBQPHWXGVDTMRW-KBXMOWSZSA-N
XLogP	2.69
TPSA	340.73 Å²
H-Bond Donors	7
H-Bond Acceptors	20
Rotatable Bonds	38
Heavy Atoms	92
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.44
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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 (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide?

The IUPAC name of (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide (CID 160579979) is (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide?

The canonical SMILES for (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CCCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(O)CN(CCOCCOCCOCCO)C(=O)CCCCCN1C(=O)CC(C)C1=O)CC3.

What is the InChIKey of (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide?

The InChIKey is RBQPHWXGVDTMRW-KBXMOWSZSA-N. The full InChI is InChI=1S/C66H85FN8O17/c1-4-66(88)47-34-52-62-45(37-75(52)64(86)46(47)39-92-65(66)87)61-49(18-17-44-41(3)48(67)35-51(72-62)60(44)61)70-55(80)14-11-22-68-54(79)21-19-53(78)50(33-42-12-7-5-8-13-42)71-56(81)20-16-43(77)36-69-57(82)38-73(24-26-89-28-30-91-31-29-90-27-25-76)58(83)15-9-6-10-23-74-59(84)32-40(2)63(74)85/h5,7-8,12-13,34-35,40,49-50,57,69,76,82,88H,4,6,9-11,14-33,36-39H2,1-3H3,(H,68,79)(H,70,80)(H,71,81)/t40?,49?,50-,57?,66-/m0/s1.

What are the key properties of (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide?

Where does this data come from?

All data for (5S)-N-[4-[[(10S)-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]-4-oxobutyl]-5-[[5-[[1-hydroxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]ethyl]amino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 160579979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).