3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide

C34H38N6O5 — CID 70912130

IUPAC3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide
SMILESCNC(C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C)co2)[C@H](C(C)C)NC1=O)C(C)C
InChIInChI=1S/C34H38N6O5/c1-16(2)25(35-6)30(42)37-23-14-19-11-12-24-21(13-19)34(20-9-7-8-10-22(20)38-33(34)44-24)28-27(31-36-18(5)15-43-31)40-32(45-28)26(17(3)4)39-29(23)41/h7-13,15-17,23,25-26,33,35,38H,14H2,1-6H3,(H,37,42)(H,39,41)/t23-,25?,26-,33?,34?/m0/s1
InChIKeySAKXVNGWVPMMSS-FSIFUJBZSA-N
MW610.72 g/mol
LogP4.21
Rot. Bonds6

About 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide

3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide (PubChem CID 70912130) has the molecular formula C34H38N6O5 and a molecular weight of 610.72 g/mol. Its IUPAC name is 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide.

Molecular Properties

Compound Name3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide
PubChem CID70912130
Molecular FormulaC34H38N6O5
Molecular Weight610.72 g/mol
Exact Mass610.29
IUPAC Name3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide
SMILESCNC(C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C)co2)[C@H](C(C)C)NC1=O)C(C)C
InChIInChI=1S/C34H38N6O5/c1-16(2)25(35-6)30(42)37-23-14-19-11-12-24-21(13-19)34(20-9-7-8-10-22(20)38-33(34)44-24)28-27(31-36-18(5)15-43-31)40-32(45-28)26(17(3)4)39-29(23)41/h7-13,15-17,23,25-26,33,35,38H,14H2,1-6H3,(H,37,42)(H,39,41)/t23-,25?,26-,33?,34?/m0/s1
InChIKeySAKXVNGWVPMMSS-FSIFUJBZSA-N
XLogP4.21
TPSA143.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.72
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide?
The IUPAC name of 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide (CID 70912130) is 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide.
What is the SMILES notation for 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide?
The canonical SMILES for 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide is CNC(C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C)co2)[C@H](C(C)C)NC1=O)C(C)C.
What is the InChIKey of 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide?
The InChIKey is SAKXVNGWVPMMSS-FSIFUJBZSA-N. The full InChI is InChI=1S/C34H38N6O5/c1-16(2)25(35-6)30(42)37-23-14-19-11-12-24-21(13-19)34(20-9-7-8-10-22(20)38-33(34)44-24)28-27(31-36-18(5)15-43-31)40-32(45-28)26(17(3)4)39-29(23)41/h7-13,15-17,23,25-26,33,35,38H,14H2,1-6H3,(H,37,42)(H,39,41)/t23-,25?,26-,33?,34?/m0/s1.
What are the key properties of 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide?
3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide has a molecular weight of 610.72 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(methylamino)-N-[(16S,19S)-22-(4-methyl-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]butanamide is sourced from PubChem (CID 70912130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).