methyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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

C35H37N5O8 — CID 59187526

IUPACmethyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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
SMILESCOC(=O)c1nc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)CC(NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)oc1C
InChIInChI=1S/C35H37N5O8/c1-15(2)24-31-40-26(32-39-25(17(5)46-32)33(44)45-6)28(48-31)35-19-9-7-8-10-21(19)37-34(35)47-23-12-11-18(13-20(23)35)14-22(29(42)38-24)36-30(43)27(41)16(3)4/h7-13,15-16,22,24,27,34,37,41H,14H2,1-6H3,(H,36,43)(H,38,42)/t22?,24-,27-,34-,35?/m0/s1
InChIKeyNLHXKXIEIUOZGF-XMEHNTJSSA-N
MW655.71 g/mol
LogP3.77
Rot. Bonds6

About methyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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 59187526) has the molecular formula C35H37N5O8 and a molecular weight of 655.71 g/mol. Its IUPAC name is methyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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 CID59187526
Molecular FormulaC35H37N5O8
Molecular Weight655.71 g/mol
Exact Mass655.26
IUPAC Namemethyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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
SMILESCOC(=O)c1nc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)CC(NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)oc1C
InChIInChI=1S/C35H37N5O8/c1-15(2)24-31-40-26(32-39-25(17(5)46-32)33(44)45-6)28(48-31)35-19-9-7-8-10-21(19)37-34(35)47-23-12-11-18(13-20(23)35)14-22(29(42)38-24)36-30(43)27(41)16(3)4/h7-13,15-16,22,24,27,34,37,41H,14H2,1-6H3,(H,36,43)(H,38,42)/t22?,24-,27-,34-,35?/m0/s1
InChIKeyNLHXKXIEIUOZGF-XMEHNTJSSA-N
XLogP3.77
TPSA178.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.71
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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 59187526) is methyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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 COC(=O)c1nc(-c2nc3oc2C24c5ccccc5N[C@H]2Oc2ccc(cc24)CC(NC(=O)[C@@H](O)C(C)C)C(=O)N[C@H]3C(C)C)oc1C.
What is the InChIKey of methyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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 NLHXKXIEIUOZGF-XMEHNTJSSA-N. The full InChI is InChI=1S/C35H37N5O8/c1-15(2)24-31-40-26(32-39-25(17(5)46-32)33(44)45-6)28(48-31)35-19-9-7-8-10-21(19)37-34(35)47-23-12-11-18(13-20(23)35)14-22(29(42)38-24)36-30(43)27(41)16(3)4/h7-13,15-16,22,24,27,34,37,41H,14H2,1-6H3,(H,36,43)(H,38,42)/t22?,24-,27-,34-,35?/m0/s1.
What are the key properties of methyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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 655.71 g/mol, XLogP of 3.77, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9S,19S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]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 59187526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).