(15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide

C34H33N5O5 — CID 138513805

IUPAC(15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide
SMILESC=CC(=O)NCCCCCNC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C34H33N5O5/c1-3-24(40)35-15-9-4-10-16-36-32(42)34(43)17-25-38-22-13-7-5-11-19(22)27-28-21(18-37-31(28)41)26-20-12-6-8-14-23(20)39(30(26)29(27)38)33(34,2)44-25/h3,5-8,11-14,25,43H,1,4,9-10,15-18H2,2H3,(H,35,40)(H,36,42)(H,37,41)/t25?,33-,34-/m0/s1
InChIKeyPERZTGFWQSEXKO-XNLRSXELSA-N
MW591.67 g/mol
LogP4.07
Rot. Bonds8

About (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide

(15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide (PubChem CID 138513805) has the molecular formula C34H33N5O5 and a molecular weight of 591.67 g/mol. Its IUPAC name is (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide.

Molecular Properties

Compound Name(15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide
PubChem CID138513805
Molecular FormulaC34H33N5O5
Molecular Weight591.67 g/mol
Exact Mass591.25
IUPAC Name(15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide
SMILESC=CC(=O)NCCCCCNC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIInChI=1S/C34H33N5O5/c1-3-24(40)35-15-9-4-10-16-36-32(42)34(43)17-25-38-22-13-7-5-11-19(22)27-28-21(18-37-31(28)41)26-20-12-6-8-14-23(20)39(30(26)29(27)38)33(34,2)44-25/h3,5-8,11-14,25,43H,1,4,9-10,15-18H2,2H3,(H,35,40)(H,36,42)(H,37,41)/t25?,33-,34-/m0/s1
InChIKeyPERZTGFWQSEXKO-XNLRSXELSA-N
XLogP4.07
TPSA126.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.67
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide?
The IUPAC name of (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide (CID 138513805) is (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide.
What is the SMILES notation for (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide?
The canonical SMILES for (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide is C=CC(=O)NCCCCCNC(=O)[C@@]1(O)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.
What is the InChIKey of (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide?
The InChIKey is PERZTGFWQSEXKO-XNLRSXELSA-N. The full InChI is InChI=1S/C34H33N5O5/c1-3-24(40)35-15-9-4-10-16-36-32(42)34(43)17-25-38-22-13-7-5-11-19(22)27-28-21(18-37-31(28)41)26-20-12-6-8-14-23(20)39(30(26)29(27)38)33(34,2)44-25/h3,5-8,11-14,25,43H,1,4,9-10,15-18H2,2H3,(H,35,40)(H,36,42)(H,37,41)/t25?,33-,34-/m0/s1.
What are the key properties of (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide?
(15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide has a molecular weight of 591.67 g/mol, XLogP of 4.07, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16R)-16-hydroxy-15-methyl-3-oxo-N-[5-(prop-2-enoylamino)pentyl]-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-carboxamide is sourced from PubChem (CID 138513805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).