2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate — IUPAC name, SMILES, InChIKey & properties

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

About 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate

2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate (PubChem CID 158621052) has the molecular formula C55H62FN7O13 and a molecular weight of 1048.13 g/mol. Its IUPAC name is 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate.

Molecular Properties

Compound Name	2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate
PubChem CID	158621052
Molecular Formula	C55H62FN7O13
Molecular Weight	1048.13 g/mol
Exact Mass	1047.44
IUPAC Name	2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CCCCCN1C(=O)CC(C)C1=O)CC3
InChI	InChI=1S/C55H62FN7O13/c1-4-55(74)37-25-42-50-35(28-63(42)52(71)36(37)29-76-53(55)72)49-39(16-15-34-31(3)38(56)26-41(60-50)48(34)49)61-54(73)75-22-20-57-45(67)19-17-43(65)40(24-32-11-7-5-8-12-32)59-46(68)18-14-33(64)27-58-44(66)13-9-6-10-21-62-47(69)23-30(2)51(62)70/h5,7-8,11-12,25-26,30,39-40,74H,4,6,9-10,13-24,27-29H2,1-3H3,(H,57,67)(H,58,66)(H,59,68)(H,61,73)/t30?,39-,40-,55-/m0/s1
InChIKey	NYQXYCJLZYQHLY-HPSQYFORSA-N
XLogP	3.85
TPSA	278.57 Å²
H-Bond Donors	5
H-Bond Acceptors	15
Rotatable Bonds	23
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.13
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
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 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate?

The IUPAC name of 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate (CID 158621052) is 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate.

What is the SMILES notation for 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate?

The canonical SMILES for 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CCCCCN1C(=O)CC(C)C1=O)CC3.

What is the InChIKey of 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate?

The InChIKey is NYQXYCJLZYQHLY-HPSQYFORSA-N. The full InChI is InChI=1S/C55H62FN7O13/c1-4-55(74)37-25-42-50-35(28-63(42)52(71)36(37)29-76-53(55)72)49-39(16-15-34-31(3)38(56)26-41(60-50)48(34)49)61-54(73)75-22-20-57-45(67)19-17-43(65)40(24-32-11-7-5-8-12-32)59-46(68)18-14-33(64)27-58-44(66)13-9-6-10-21-62-47(69)23-30(2)51(62)70/h5,7-8,11-12,25-26,30,39-40,74H,4,6,9-10,13-24,27-29H2,1-3H3,(H,57,67)(H,58,66)(H,59,68)(H,61,73)/t30?,39-,40-,55-/m0/s1.

What are the key properties of 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate?

Where does this data come from?

All data for 2-[[(5S)-5-[[5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]ethyl N-[(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]carbamate is sourced from PubChem (CID 158621052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).