2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate

C31H26N4O6 — CID 138513664

IUPAC2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C31H26N4O6/c1-3-22(36)40-13-12-32-29(38)31(39)14-21-34-19-10-6-4-8-16(19)24-25-18(15-33-28(25)37)23-17-9-5-7-11-20(17)35(27(23)26(24)34)30(31,2)41-21/h3-11,21,39H,1,12-15H2,2H3,(H,32,38)(H,33,37)/t21?,30-,31-/m0/s1
InChIKeyFFRRTVGCRPMMDP-HITHSYDOSA-N
MW550.57 g/mol
LogP3.33
Rot. Bonds5

About 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate

2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate (PubChem CID 138513664) has the molecular formula C31H26N4O6 and a molecular weight of 550.57 g/mol. Its IUPAC name is 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate
PubChem CID138513664
Molecular FormulaC31H26N4O6
Molecular Weight550.57 g/mol
Exact Mass550.19
IUPAC Name2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C31H26N4O6/c1-3-22(36)40-13-12-32-29(38)31(39)14-21-34-19-10-6-4-8-16(19)24-25-18(15-33-28(25)37)23-17-9-5-7-11-20(17)35(27(23)26(24)34)30(31,2)41-21/h3-11,21,39H,1,12-15H2,2H3,(H,32,38)(H,33,37)/t21?,30-,31-/m0/s1
InChIKeyFFRRTVGCRPMMDP-HITHSYDOSA-N
XLogP3.33
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.57
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate (CID 138513664) is 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.
What is the InChIKey of 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate?
The InChIKey is FFRRTVGCRPMMDP-HITHSYDOSA-N. The full InChI is InChI=1S/C31H26N4O6/c1-3-22(36)40-13-12-32-29(38)31(39)14-21-34-19-10-6-4-8-16(19)24-25-18(15-33-28(25)37)23-17-9-5-7-11-20(17)35(27(23)26(24)34)30(31,2)41-21/h3-11,21,39H,1,12-15H2,2H3,(H,32,38)(H,33,37)/t21?,30-,31-/m0/s1.
What are the key properties of 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate?
2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate has a molecular weight of 550.57 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(15S,16R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carbonyl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 138513664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).