2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid — IUPAC name, SMILES, InChIKey & properties

Name: 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid

2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid (PubChem CID 160587146) has the molecular formula C56H63FN8O14 and a molecular weight of 1091.16 g/mol. Its IUPAC name is 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name	2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid
PubChem CID	160587146
Molecular Formula	C56H63FN8O14
Molecular Weight	1091.16 g/mol
Exact Mass	1090.44
IUPAC Name	2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CN(CCN1C(=O)CC(C)C1=O)CC(=O)O)CC3
InChI	InChI=1S/C56H63FN8O14/c1-4-56(78)37-23-42-52-35(26-65(42)54(76)36(37)29-79-55(56)77)51-39(14-13-34-31(3)38(57)24-41(62-52)50(34)51)60-45(69)11-8-18-58-44(68)17-15-43(67)40(22-32-9-6-5-7-10-32)61-46(70)16-12-33(66)25-59-47(71)27-63(28-49(73)74)19-20-64-48(72)21-30(2)53(64)75/h5-7,9-10,23-24,30,39-40,78H,4,8,11-22,25-29H2,1-3H3,(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,73,74)/t30?,39-,40-,56-/m0/s1
InChIKey	MRKQYCJDDSONBU-ZVAXKVCBSA-N
XLogP	1.85
TPSA	309.88 Å²
H-Bond Donors	6
H-Bond Acceptors	16
Rotatable Bonds	25
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.16
LogP ≤ 5	1.85
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': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid (CID 160587146) is 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCNC(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)CNC(=O)CN(CCN1C(=O)CC(C)C1=O)CC(=O)O)CC3.

What is the InChIKey of 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid?

The InChIKey is MRKQYCJDDSONBU-ZVAXKVCBSA-N. The full InChI is InChI=1S/C56H63FN8O14/c1-4-56(78)37-23-42-52-35(26-65(42)54(76)36(37)29-79-55(56)77)51-39(14-13-34-31(3)38(57)24-41(62-52)50(34)51)60-45(69)11-8-18-58-44(68)17-15-43(67)40(22-32-9-6-5-7-10-32)61-46(70)16-12-33(66)25-59-47(71)27-63(28-49(73)74)19-20-64-48(72)21-30(2)53(64)75/h5-7,9-10,23-24,30,39-40,78H,4,8,11-22,25-29H2,1-3H3,(H,58,68)(H,59,71)(H,60,69)(H,61,70)(H,73,74)/t30?,39-,40-,56-/m0/s1.

What are the key properties of 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid?

Where does this data come from?

All data for 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 160587146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).