(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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

C35H39N5O6 — CID 70935465

IUPAC(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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
SMILESCC(C)c1coc(-c2nc3oc2C24c5ccccc5NC2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1
InChIInChI=1S/C35H39N5O6/c1-16(2)24-15-44-32(37-24)27-29-35-20-9-7-8-10-22(20)38-34(35)45-25-12-11-19(13-21(25)35)14-23(36-31(43)28(41)18(5)6)30(42)39-26(17(3)4)33(40-27)46-29/h7-13,15-18,23,26,28,34,38,41H,14H2,1-6H3,(H,36,43)(H,39,42)/t23-,26-,28-,34?,35?/m0/s1
InChIKeyPYCBCXONBYNWJB-SXOFOUQXSA-N
MW625.73 g/mol
LogP4.80
Rot. Bonds6

About (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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

(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 70935465) has the molecular formula C35H39N5O6 and a molecular weight of 625.73 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 Name(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 CID70935465
Molecular FormulaC35H39N5O6
Molecular Weight625.73 g/mol
Exact Mass625.29
IUPAC Name(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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
SMILESCC(C)c1coc(-c2nc3oc2C24c5ccccc5NC2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1
InChIInChI=1S/C35H39N5O6/c1-16(2)24-15-44-32(37-24)27-29-35-20-9-7-8-10-22(20)38-34(35)45-25-12-11-19(13-21(25)35)14-23(36-31(43)28(41)18(5)6)30(42)39-26(17(3)4)33(40-27)46-29/h7-13,15-18,23,26,28,34,38,41H,14H2,1-6H3,(H,36,43)(H,39,42)/t23-,26-,28-,34?,35?/m0/s1
InChIKeyPYCBCXONBYNWJB-SXOFOUQXSA-N
XLogP4.80
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.73
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 70935465) is (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 CC(C)c1coc(-c2nc3oc2C24c5ccccc5NC2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)n1.
What is the InChIKey of (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 PYCBCXONBYNWJB-SXOFOUQXSA-N. The full InChI is InChI=1S/C35H39N5O6/c1-16(2)24-15-44-32(37-24)27-29-35-20-9-7-8-10-22(20)38-34(35)45-25-12-11-19(13-21(25)35)14-23(36-31(43)28(41)18(5)6)30(42)39-26(17(3)4)33(40-27)46-29/h7-13,15-18,23,26,28,34,38,41H,14H2,1-6H3,(H,36,43)(H,39,42)/t23-,26-,28-,34?,35?/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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?
(2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 625.73 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methyl-N-[(16S,19S)-17-oxo-19-propan-2-yl-22-(4-propan-2-yl-1,3-oxazol-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 70935465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).