methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate

C30H31FN4O7 — CID 70935289

IUPACmethyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1nc2oc1[C@@]13c4cc(F)ccc4N[C@@H]1Oc1ccc(cc13)CC(C)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C30H31FN4O7/c1-13(2)22-27-35-23(26(38)32-20(12-36)28(39)40-4)24(42-27)30-17-11-16(31)6-7-19(17)33-29(30)41-21-8-5-15(10-18(21)30)9-14(3)25(37)34-22/h5-8,10-11,13-14,20,22,29,33,36H,9,12H2,1-4H3,(H,32,38)(H,34,37)/t14?,20-,22-,29+,30-/m0/s1
InChIKeyNGOMRUKHWMHSGB-GKSPYYMTSA-N
MW578.60 g/mol
LogP2.56
Rot. Bonds5

About methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate (PubChem CID 70935289) has the molecular formula C30H31FN4O7 and a molecular weight of 578.60 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate
PubChem CID70935289
Molecular FormulaC30H31FN4O7
Molecular Weight578.60 g/mol
Exact Mass578.22
IUPAC Namemethyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1nc2oc1[C@@]13c4cc(F)ccc4N[C@@H]1Oc1ccc(cc13)CC(C)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C30H31FN4O7/c1-13(2)22-27-35-23(26(38)32-20(12-36)28(39)40-4)24(42-27)30-17-11-16(31)6-7-19(17)33-29(30)41-21-8-5-15(10-18(21)30)9-14(3)25(37)34-22/h5-8,10-11,13-14,20,22,29,33,36H,9,12H2,1-4H3,(H,32,38)(H,34,37)/t14?,20-,22-,29+,30-/m0/s1
InChIKeyNGOMRUKHWMHSGB-GKSPYYMTSA-N
XLogP2.56
TPSA152.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate (CID 70935289) is methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)c1nc2oc1[C@@]13c4cc(F)ccc4N[C@@H]1Oc1ccc(cc13)CC(C)C(=O)N[C@H]2C(C)C.
What is the InChIKey of methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate?
The InChIKey is NGOMRUKHWMHSGB-GKSPYYMTSA-N. The full InChI is InChI=1S/C30H31FN4O7/c1-13(2)22-27-35-23(26(38)32-20(12-36)28(39)40-4)24(42-27)30-17-11-16(31)6-7-19(17)33-29(30)41-21-8-5-15(10-18(21)30)9-14(3)25(37)34-22/h5-8,10-11,13-14,20,22,29,33,36H,9,12H2,1-4H3,(H,32,38)(H,34,37)/t14?,20-,22-,29+,30-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate has a molecular weight of 578.60 g/mol, XLogP of 2.56, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S,9R,19S)-4-fluoro-16-methyl-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(7),3,5,11(24),12,14(25),20,22-octaene-22-carbonyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 70935289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).