methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate

C31H29N5O8 — CID 70674076

IUPACmethyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2nc3oc2C24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)NC3)n1
InChIInChI=1S/C31H29N5O8/c1-14(2)24(37)27(39)33-19-11-15-8-9-21-17(10-15)31(16-6-4-5-7-18(16)35-30(31)43-21)25-23(36-22(44-25)12-32-26(19)38)28-34-20(13-42-28)29(40)41-3/h4-10,13-14,19,24,30,35,37H,11-12H2,1-3H3,(H,32,38)(H,33,39)/t19-,24-,30+,31?/m0/s1
InChIKeyCYYXHEFZQRXHIQ-AGILNAOTSA-N
MW599.60 g/mol
LogP2.27
Rot. Bonds5

About methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate

methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate (PubChem CID 70674076) has the molecular formula C31H29N5O8 and a molecular weight of 599.60 g/mol. Its IUPAC name is methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate
PubChem CID70674076
Molecular FormulaC31H29N5O8
Molecular Weight599.60 g/mol
Exact Mass599.20
IUPAC Namemethyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(-c2nc3oc2C24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)NC3)n1
InChIInChI=1S/C31H29N5O8/c1-14(2)24(37)27(39)33-19-11-15-8-9-21-17(10-15)31(16-6-4-5-7-18(16)35-30(31)43-21)25-23(36-22(44-25)12-32-26(19)38)28-34-20(13-42-28)29(40)41-3/h4-10,13-14,19,24,30,35,37H,11-12H2,1-3H3,(H,32,38)(H,33,39)/t19-,24-,30+,31?/m0/s1
InChIKeyCYYXHEFZQRXHIQ-AGILNAOTSA-N
XLogP2.27
TPSA178.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.60
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate (CID 70674076) is methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(-c2nc3oc2C24c5ccccc5N[C@@H]2Oc2ccc(cc24)C[C@H](NC(=O)[C@@H](O)C(C)C)C(=O)NC3)n1.
What is the InChIKey of methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate?
The InChIKey is CYYXHEFZQRXHIQ-AGILNAOTSA-N. The full InChI is InChI=1S/C31H29N5O8/c1-14(2)24(37)27(39)33-19-11-15-8-9-21-17(10-15)31(16-6-4-5-7-18(16)35-30(31)43-21)25-23(36-22(44-25)12-32-26(19)38)28-34-20(13-42-28)29(40)41-3/h4-10,13-14,19,24,30,35,37H,11-12H2,1-3H3,(H,32,38)(H,33,39)/t19-,24-,30+,31?/m0/s1.
What are the key properties of methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate?
methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate has a molecular weight of 599.60 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(9R,16S)-16-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-17-oxo-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]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 70674076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).