2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide

C34H36N4O6 — CID 59187529

IUPAC2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide
SMILESCCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2ccco2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C34H36N4O6/c1-5-33(41,6-2)31(40)35-23-17-19-13-14-24-21(16-19)34(20-10-7-8-11-22(20)36-32(34)43-24)28-27(25-12-9-15-42-25)38-30(44-28)26(18(3)4)37-29(23)39/h7-16,18,23,26,32,36,41H,5-6,17H2,1-4H3,(H,35,40)(H,37,39)/t23-,26-,32-,34?/m0/s1
InChIKeyKACZYONDWXPCLZ-URGZKDFMSA-N
MW596.68 g/mol
LogP4.82
Rot. Bonds6

About 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide

2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide (PubChem CID 59187529) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide.

Molecular Properties

Compound Name2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide
PubChem CID59187529
Molecular FormulaC34H36N4O6
Molecular Weight596.68 g/mol
Exact Mass596.26
IUPAC Name2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide
SMILESCCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2ccco2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C34H36N4O6/c1-5-33(41,6-2)31(40)35-23-17-19-13-14-24-21(16-19)34(20-10-7-8-11-22(20)36-32(34)43-24)28-27(25-12-9-15-42-25)38-30(44-28)26(18(3)4)37-29(23)39/h7-16,18,23,26,32,36,41H,5-6,17H2,1-4H3,(H,35,40)(H,37,39)/t23-,26-,32-,34?/m0/s1
InChIKeyKACZYONDWXPCLZ-URGZKDFMSA-N
XLogP4.82
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide?
The IUPAC name of 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide (CID 59187529) is 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide.
What is the SMILES notation for 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide?
The canonical SMILES for 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide is CCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2ccco2)[C@H](C(C)C)NC1=O.
What is the InChIKey of 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide?
The InChIKey is KACZYONDWXPCLZ-URGZKDFMSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-5-33(41,6-2)31(40)35-23-17-19-13-14-24-21(16-19)34(20-10-7-8-11-22(20)36-32(34)43-24)28-27(25-12-9-15-42-25)38-30(44-28)26(18(3)4)37-29(23)39/h7-16,18,23,26,32,36,41H,5-6,17H2,1-4H3,(H,35,40)(H,37,39)/t23-,26-,32-,34?/m0/s1.
What are the key properties of 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide?
2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide has a molecular weight of 596.68 g/mol, XLogP of 4.82, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(9S,16S,19S)-22-(furan-2-yl)-17-oxo-19-propan-2-yl-10,26-dioxa-8,18,21-triazahexacyclo[12.9.2.120,23.01,9.02,7.011,24]hexacosa-2,4,6,11(24),12,14(25),20,22-octaen-16-yl]-2-hydroxybutanamide is sourced from PubChem (CID 59187529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).