methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate

C36H39N5O8 — CID 118327608

IUPACmethyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)OC)c(C)o2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C36H39N5O8/c1-7-35(45,8-2)33(44)37-23-16-19-13-14-24-21(15-19)36(20-11-9-10-12-22(20)38-34(36)48-24)28-27(31-40-26(18(5)47-31)32(43)46-6)41-30(49-28)25(17(3)4)39-29(23)42/h9-15,17,23,25,34,38,45H,7-8,16H2,1-6H3,(H,37,44)(H,39,42)/t23-,25-,34?,36-/m0/s1
InChIKeyLEZSZACNCZFGKQ-QNBMAINVSA-N
MW669.73 g/mol
LogP4.31
Rot. Bonds7

About methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate

methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 118327608) has the molecular formula C36H39N5O8 and a molecular weight of 669.73 g/mol. Its IUPAC name is methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate
PubChem CID118327608
Molecular FormulaC36H39N5O8
Molecular Weight669.73 g/mol
Exact Mass669.28
IUPAC Namemethyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate
SMILESCCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)OC)c(C)o2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C36H39N5O8/c1-7-35(45,8-2)33(44)37-23-16-19-13-14-24-21(15-19)36(20-11-9-10-12-22(20)38-34(36)48-24)28-27(31-40-26(18(5)47-31)32(43)46-6)41-30(49-28)25(17(3)4)39-29(23)42/h9-15,17,23,25,34,38,45H,7-8,16H2,1-6H3,(H,37,44)(H,39,42)/t23-,25-,34?,36-/m0/s1
InChIKeyLEZSZACNCZFGKQ-QNBMAINVSA-N
XLogP4.31
TPSA178.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate (CID 118327608) is methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate is CCC(O)(CC)C(=O)N[C@H]1Cc2ccc3c(c2)[C@@]2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)OC)c(C)o2)[C@H](C(C)C)NC1=O.
What is the InChIKey of methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is LEZSZACNCZFGKQ-QNBMAINVSA-N. The full InChI is InChI=1S/C36H39N5O8/c1-7-35(45,8-2)33(44)37-23-16-19-13-14-24-21(15-19)36(20-11-9-10-12-22(20)38-34(36)48-24)28-27(31-40-26(18(5)47-31)32(43)46-6)41-30(49-28)25(17(3)4)39-29(23)42/h9-15,17,23,25,34,38,45H,7-8,16H2,1-6H3,(H,37,44)(H,39,42)/t23-,25-,34?,36-/m0/s1.
What are the key properties of methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate?
methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 669.73 g/mol, XLogP of 4.31, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,16S,19S)-16-[(2-ethyl-2-hydroxybutanoyl)amino]-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-22-yl]-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 118327608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).