2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide

C43H44N6O7 — CID 70912132

IUPAC2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)N[C@@H]3CCCc4ccccc43)co2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C43H44N6O7/c1-21(2)33-41-49-34(40-46-31(20-54-40)38(52)44-28-15-9-11-24-10-5-6-12-25(24)28)36(56-41)43-26-13-7-8-14-29(26)47-42(43)55-32-17-16-23(18-27(32)43)19-30(37(51)48-33)45-39(53)35(50)22(3)4/h5-8,10,12-14,16-18,20-22,28,30,33,35,42,47,50H,9,11,15,19H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)/t28-,30+,33+,35+,42?,43?/m1/s1
InChIKeyDYYMHOWOCQZZOZ-YGWUXVOBSA-N
MW756.86 g/mol
LogP5.49
Rot. Bonds7

About 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide

2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide (PubChem CID 70912132) has the molecular formula C43H44N6O7 and a molecular weight of 756.86 g/mol. Its IUPAC name is 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide
PubChem CID70912132
Molecular FormulaC43H44N6O7
Molecular Weight756.86 g/mol
Exact Mass756.33
IUPAC Name2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)N[C@@H]3CCCc4ccccc43)co2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C43H44N6O7/c1-21(2)33-41-49-34(40-46-31(20-54-40)38(52)44-28-15-9-11-24-10-5-6-12-25(24)28)36(56-41)43-26-13-7-8-14-29(26)47-42(43)55-32-17-16-23(18-27(32)43)19-30(37(51)48-33)45-39(53)35(50)22(3)4/h5-8,10,12-14,16-18,20-22,28,30,33,35,42,47,50H,9,11,15,19H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)/t28-,30+,33+,35+,42?,43?/m1/s1
InChIKeyDYYMHOWOCQZZOZ-YGWUXVOBSA-N
XLogP5.49
TPSA180.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.86
LogP ≤ 55.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide (CID 70912132) is 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide is CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2-c2nc(C(=O)N[C@@H]3CCCc4ccccc43)co2)[C@H](C(C)C)NC1=O.
What is the InChIKey of 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is DYYMHOWOCQZZOZ-YGWUXVOBSA-N. The full InChI is InChI=1S/C43H44N6O7/c1-21(2)33-41-49-34(40-46-31(20-54-40)38(52)44-28-15-9-11-24-10-5-6-12-25(24)28)36(56-41)43-26-13-7-8-14-29(26)47-42(43)55-32-17-16-23(18-27(32)43)19-30(37(51)48-33)45-39(53)35(50)22(3)4/h5-8,10,12-14,16-18,20-22,28,30,33,35,42,47,50H,9,11,15,19H2,1-4H3,(H,44,52)(H,45,53)(H,48,51)/t28-,30+,33+,35+,42?,43?/m1/s1.
What are the key properties of 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide?
2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 756.86 g/mol, XLogP of 5.49, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16S,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]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70912132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).