(2S)-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-hydroxy-3-methylbutanamide

C33H34N4O6 — CID 59187474

IUPAC(2S)-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-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2ccco2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C33H34N4O6/c1-16(2)25-31-37-26(24-10-7-13-41-24)28(43-31)33-19-8-5-6-9-21(19)35-32(33)42-23-12-11-18(14-20(23)33)15-22(29(39)36-25)34-30(40)27(38)17(3)4/h5-14,16-17,22,25,27,32,35,38H,15H2,1-4H3,(H,34,40)(H,36,39)/t22-,25-,27-,32-,33?/m0/s1
InChIKeyNZRQJXNAVOQDEC-ILXDQZFXSA-N
MW582.66 g/mol
LogP4.28
Rot. Bonds5

About (2S)-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-hydroxy-3-methylbutanamide

(2S)-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-hydroxy-3-methylbutanamide (PubChem CID 59187474) has the molecular formula C33H34N4O6 and a molecular weight of 582.66 g/mol. Its IUPAC name is (2S)-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-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-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-hydroxy-3-methylbutanamide
PubChem CID59187474
Molecular FormulaC33H34N4O6
Molecular Weight582.66 g/mol
Exact Mass582.25
IUPAC Name(2S)-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-hydroxy-3-methylbutanamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4N[C@H]2O3)c2oc(nc2-c2ccco2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C33H34N4O6/c1-16(2)25-31-37-26(24-10-7-13-41-24)28(43-31)33-19-8-5-6-9-21(19)35-32(33)42-23-12-11-18(14-20(23)33)15-22(29(39)36-25)34-30(40)27(38)17(3)4/h5-14,16-17,22,25,27,32,35,38H,15H2,1-4H3,(H,34,40)(H,36,39)/t22-,25-,27-,32-,33?/m0/s1
InChIKeyNZRQJXNAVOQDEC-ILXDQZFXSA-N
XLogP4.28
TPSA138.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.66
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-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-hydroxy-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-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-hydroxy-3-methylbutanamide?
The IUPAC name of (2S)-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-hydroxy-3-methylbutanamide (CID 59187474) is (2S)-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-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2S)-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-hydroxy-3-methylbutanamide?
The canonical SMILES for (2S)-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-hydroxy-3-methylbutanamide is CC(C)[C@H](O)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 (2S)-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-hydroxy-3-methylbutanamide?
The InChIKey is NZRQJXNAVOQDEC-ILXDQZFXSA-N. The full InChI is InChI=1S/C33H34N4O6/c1-16(2)25-31-37-26(24-10-7-13-41-24)28(43-31)33-19-8-5-6-9-21(19)35-32(33)42-23-12-11-18(14-20(23)33)15-22(29(39)36-25)34-30(40)27(38)17(3)4/h5-14,16-17,22,25,27,32,35,38H,15H2,1-4H3,(H,34,40)(H,36,39)/t22-,25-,27-,32-,33?/m0/s1.
What are the key properties of (2S)-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-hydroxy-3-methylbutanamide?
(2S)-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-hydroxy-3-methylbutanamide has a molecular weight of 582.66 g/mol, XLogP of 4.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-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-hydroxy-3-methylbutanamide is sourced from PubChem (CID 59187474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).