(5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide — IUPAC name, SMILES, InChIKey & properties

Name: (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide

(5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide (PubChem CID 158507367) has the molecular formula C54H60FN7O13 and a molecular weight of 1034.11 g/mol. Its IUPAC name is (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name	(5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide
PubChem CID	158507367
Molecular Formula	C54H60FN7O13
Molecular Weight	1034.11 g/mol
Exact Mass	1033.42
IUPAC Name	(5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(O)COCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)CC3
InChI	InChI=1S/C54H60FN7O13/c1-3-54(73)36-23-41-51-34(26-62(41)52(71)35(36)27-75-53(54)72)50-38(15-14-33-30(2)37(55)24-40(60-51)49(33)50)58-46(68)28-74-29-57-44(66)18-16-42(64)39(22-31-10-6-4-7-11-31)59-45(67)17-13-32(63)25-56-43(65)12-8-5-9-21-61-47(69)19-20-48(61)70/h4,6-7,10-11,19-20,23-24,38-39,46,58,68,73H,3,5,8-9,12-18,21-22,25-29H2,1-2H3,(H,56,65)(H,57,66)(H,59,67)/t38-,39-,46?,54-/m0/s1
InChIKey	HKPUKUYDYPKDED-KYZAEMCESA-N
XLogP	2.54
TPSA	281.73 Å²
H-Bond Donors	6
H-Bond Acceptors	16
Rotatable Bonds	25
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.11
LogP ≤ 5	2.54
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide?

The IUPAC name of (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide (CID 158507367) is (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide?

The canonical SMILES for (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(O)COCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide?

The InChIKey is HKPUKUYDYPKDED-KYZAEMCESA-N. The full InChI is InChI=1S/C54H60FN7O13/c1-3-54(73)36-23-41-51-34(26-62(41)52(71)35(36)27-75-53(54)72)50-38(15-14-33-30(2)37(55)24-40(60-51)49(33)50)58-46(68)28-74-29-57-44(66)18-16-42(64)39(22-31-10-6-4-7-11-31)59-45(67)17-13-32(63)25-56-43(65)12-8-5-9-21-61-47(69)19-20-48(61)70/h4,6-7,10-11,19-20,23-24,38-39,46,58,68,73H,3,5,8-9,12-18,21-22,25-29H2,1-2H3,(H,56,65)(H,57,66)(H,59,67)/t38-,39-,46?,54-/m0/s1.

What are the key properties of (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide?

Where does this data come from?

All data for (5S)-5-[[5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-N-[[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-hydroxyethoxy]methyl]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 158507367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).