(5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide — IUPAC name, SMILES, InChIKey & properties

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

About (5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide

(5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide (PubChem CID 159286937) has the molecular formula C63H74FN7O13S and a molecular weight of 1188.39 g/mol. Its IUPAC name is (5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide.

Molecular Properties

Compound Name	(5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide
PubChem CID	159286937
Molecular Formula	C63H74FN7O13S
Molecular Weight	1188.39 g/mol
Exact Mass	1187.50
IUPAC Name	(5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide
SMILES	CCCC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)NCC(=O)CCC(=O)N[C@@H](Cc3ccccc3)C(=O)CCC(=O)NCCCC(=O)N[C@H]3CCc4c(C)c(F)cc5nc6c(c3c45)Cn3c-6cc4c(c3=O)COC(=O)[C@]4(O)CC)C2=O)CC1
InChI	InChI=1S/C63H74FN7O13S/c1-4-10-49(73)38-16-14-37(15-17-38)32-71-56(79)30-51(61(71)81)85-26-24-53(76)66-31-39(72)18-22-55(78)68-46(27-36-11-7-6-8-12-36)50(74)21-23-52(75)65-25-9-13-54(77)67-45-20-19-40-35(3)44(64)29-47-57(40)58(45)41-33-70-48(59(41)69-47)28-43-42(60(70)80)34-84-62(82)63(43,83)5-2/h6-8,11-12,28-29,37-38,45-46,51,83H,4-5,9-10,13-27,30-34H2,1-3H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)/t37?,38?,45-,46-,51?,63-/m0/s1
InChIKey	IVHWWDFARRPKKG-BVMNONMXSA-N
XLogP	5.50
TPSA	286.41 Å²
H-Bond Donors	5
H-Bond Acceptors	16
Rotatable Bonds	27
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.39
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-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-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide?

The IUPAC name of (5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide (CID 159286937) is (5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide?

The canonical SMILES for (5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide is CCCC(=O)C1CCC(CN2C(=O)CC(SCCC(=O)NCC(=O)CCC(=O)N[C@@H](Cc3ccccc3)C(=O)CCC(=O)NCCCC(=O)N[C@H]3CCc4c(C)c(F)cc5nc6c(c3c45)Cn3c-6cc4c(c3=O)COC(=O)[C@]4(O)CC)C2=O)CC1.

What is the InChIKey of (5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide?

The InChIKey is IVHWWDFARRPKKG-BVMNONMXSA-N. The full InChI is InChI=1S/C63H74FN7O13S/c1-4-10-49(73)38-16-14-37(15-17-38)32-71-56(79)30-51(61(71)81)85-26-24-53(76)66-31-39(72)18-22-55(78)68-46(27-36-11-7-6-8-12-36)50(74)21-23-52(75)65-25-9-13-54(77)67-45-20-19-40-35(3)44(64)29-47-57(40)58(45)41-33-70-48(59(41)69-47)28-43-42(60(70)80)34-84-62(82)63(43,83)5-2/h6-8,11-12,28-29,37-38,45-46,51,83H,4-5,9-10,13-27,30-34H2,1-3H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)/t37?,38?,45-,46-,51?,63-/m0/s1.

What are the key properties of (5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide?

Where does this data come from?

All data for (5S)-5-[[5-[3-[1-[(4-butanoylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoylamino]-4-oxopentanoyl]amino]-N-[4-[[(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]-4-oxobutyl]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 159286937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).