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

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

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

2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]acetic acid (PubChem CID 159603751) has the molecular formula C62H74FN9O15 and a molecular weight of 1204.32 g/mol. Its IUPAC name is 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name	2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]acetic acid
PubChem CID	159603751
Molecular Formula	C62H74FN9O15
Molecular Weight	1204.32 g/mol
Exact Mass	1203.53
IUPAC Name	2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]acetic acid
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(CCNC(=O)CCCCCN1C(=O)CC(C)C1=O)CC(=O)O)CC3
InChI	InChI=1S/C62H74FN9O15/c1-4-62(86)42-28-47-58-40(31-72(47)60(84)41(42)34-87-61(62)85)57-44(18-17-39-36(3)43(63)29-46(69-58)56(39)57)67-51(77)15-11-22-64-50(76)21-19-48(74)45(27-37-12-7-5-8-13-37)68-52(78)20-16-38(73)30-66-53(79)32-70(33-55(81)82)25-23-65-49(75)14-9-6-10-24-71-54(80)26-35(2)59(71)83/h5,7-8,12-13,28-29,35,44-45,86H,4,6,9-11,14-27,30-34H2,1-3H3,(H,64,76)(H,65,75)(H,66,79)(H,67,77)(H,68,78)(H,81,82)/t35?,44?,45-,62-/m0/s1
InChIKey	WSYFCMOAEGCMMQ-PYCYOSPWSA-N
XLogP	2.53
TPSA	338.98 Å²
H-Bond Donors	7
H-Bond Acceptors	17
Rotatable Bonds	31
Heavy Atoms	87
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1204.32
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

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)-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-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]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)-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-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]acetic acid (CID 159603751) is 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]acetic acid 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(CCNC(=O)CCCCCN1C(=O)CC(C)C1=O)CC(=O)O)CC3.

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

The InChIKey is WSYFCMOAEGCMMQ-PYCYOSPWSA-N. The full InChI is InChI=1S/C62H74FN9O15/c1-4-62(86)42-28-47-58-40(31-72(47)60(84)41(42)34-87-61(62)85)57-44(18-17-39-36(3)43(63)29-46(69-58)56(39)57)67-51(77)15-11-22-64-50(76)21-19-48(74)45(27-37-12-7-5-8-13-37)68-52(78)20-16-38(73)30-66-53(79)32-70(33-55(81)82)25-23-65-49(75)14-9-6-10-24-71-54(80)26-35(2)59(71)83/h5,7-8,12-13,28-29,35,44-45,86H,4,6,9-11,14-27,30-34H2,1-3H3,(H,64,76)(H,65,75)(H,66,79)(H,67,77)(H,68,78)(H,81,82)/t35?,44?,45-,62-/m0/s1.

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

Where does this data come from?

All data for 2-[[2-[[5-[[(2S)-6-[[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]amino]-3,6-dioxo-1-phenylhexan-2-yl]amino]-2,5-dioxopentyl]amino]-2-oxoethyl]-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 159603751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).