(2S)-N-[(16S,19S)-22-(4-formyl-1,3-oxazol-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

C33H33N5O7 — CID 88912873

IUPAC(2S)-N-[(16S,19S)-22-(4-formyl-1,3-oxazol-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(c4ccccc4NC2O3)c2oc(nc2-c2nc(C=O)co2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C33H33N5O7/c1-15(2)24-31-38-25(30-34-18(13-39)14-43-30)27(45-31)33-19-7-5-6-8-21(19)36-32(33)44-23-10-9-17(11-20(23)33)12-22(28(41)37-24)35-29(42)26(40)16(3)4/h5-11,13-16,22,24,26,32,36,40H,12H2,1-4H3,(H,35,42)(H,37,41)/t22-,24-,26-,32?,33?/m0/s1
InChIKeyPPMQPDDIKAATTH-ZQTRHEDQSA-N
MW611.66 g/mol
LogP3.49
Rot. Bonds6

About (2S)-N-[(16S,19S)-22-(4-formyl-1,3-oxazol-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-[(16S,19S)-22-(4-formyl-1,3-oxazol-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 88912873) has the molecular formula C33H33N5O7 and a molecular weight of 611.66 g/mol. Its IUPAC name is (2S)-N-[(16S,19S)-22-(4-formyl-1,3-oxazol-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-[(16S,19S)-22-(4-formyl-1,3-oxazol-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 CID88912873
Molecular FormulaC33H33N5O7
Molecular Weight611.66 g/mol
Exact Mass611.24
IUPAC Name(2S)-N-[(16S,19S)-22-(4-formyl-1,3-oxazol-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(c4ccccc4NC2O3)c2oc(nc2-c2nc(C=O)co2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C33H33N5O7/c1-15(2)24-31-38-25(30-34-18(13-39)14-43-30)27(45-31)33-19-7-5-6-8-21(19)36-32(33)44-23-10-9-17(11-20(23)33)12-22(28(41)37-24)35-29(42)26(40)16(3)4/h5-11,13-16,22,24,26,32,36,40H,12H2,1-4H3,(H,35,42)(H,37,41)/t22-,24-,26-,32?,33?/m0/s1
InChIKeyPPMQPDDIKAATTH-ZQTRHEDQSA-N
XLogP3.49
TPSA168.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.66
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-N-[(16S,19S)-22-(4-formyl-1,3-oxazol-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-[(16S,19S)-22-(4-formyl-1,3-oxazol-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-[(16S,19S)-22-(4-formyl-1,3-oxazol-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 88912873) is (2S)-N-[(16S,19S)-22-(4-formyl-1,3-oxazol-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-[(16S,19S)-22-(4-formyl-1,3-oxazol-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-[(16S,19S)-22-(4-formyl-1,3-oxazol-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(c4ccccc4NC2O3)c2oc(nc2-c2nc(C=O)co2)[C@H](C(C)C)NC1=O.
What is the InChIKey of (2S)-N-[(16S,19S)-22-(4-formyl-1,3-oxazol-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 PPMQPDDIKAATTH-ZQTRHEDQSA-N. The full InChI is InChI=1S/C33H33N5O7/c1-15(2)24-31-38-25(30-34-18(13-39)14-43-30)27(45-31)33-19-7-5-6-8-21(19)36-32(33)44-23-10-9-17(11-20(23)33)12-22(28(41)37-24)35-29(42)26(40)16(3)4/h5-11,13-16,22,24,26,32,36,40H,12H2,1-4H3,(H,35,42)(H,37,41)/t22-,24-,26-,32?,33?/m0/s1.
What are the key properties of (2S)-N-[(16S,19S)-22-(4-formyl-1,3-oxazol-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-[(16S,19S)-22-(4-formyl-1,3-oxazol-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 611.66 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(16S,19S)-22-(4-formyl-1,3-oxazol-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 88912873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).