(16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide

C37H38FN5O6 — CID 70912065

IUPAC(16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2C(=O)NCc2ccc(F)cc2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C37H38FN5O6/c1-18(2)28-35-43-29(33(46)39-17-20-9-12-22(38)13-10-20)31(49-35)37-23-7-5-6-8-25(23)41-36(37)48-27-14-11-21(15-24(27)37)16-26(32(45)42-28)40-34(47)30(44)19(3)4/h5-15,18-19,26,28,30,36,41,44H,16-17H2,1-4H3,(H,39,46)(H,40,47)(H,42,45)/t26-,28-,30-,36?,37?/m0/s1
InChIKeyDYMGNZXYAVYGDH-LUHQOTLBSA-N
MW667.74 g/mol
LogP4.09
Rot. Bonds7

About (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide

(16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide (PubChem CID 70912065) has the molecular formula C37H38FN5O6 and a molecular weight of 667.74 g/mol. Its IUPAC name is (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide.

Molecular Properties

Compound Name(16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide
PubChem CID70912065
Molecular FormulaC37H38FN5O6
Molecular Weight667.74 g/mol
Exact Mass667.28
IUPAC Name(16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide
SMILESCC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2C(=O)NCc2ccc(F)cc2)[C@H](C(C)C)NC1=O
InChIInChI=1S/C37H38FN5O6/c1-18(2)28-35-43-29(33(46)39-17-20-9-12-22(38)13-10-20)31(49-35)37-23-7-5-6-8-25(23)41-36(37)48-27-14-11-21(15-24(27)37)16-26(32(45)42-28)40-34(47)30(44)19(3)4/h5-15,18-19,26,28,30,36,41,44H,16-17H2,1-4H3,(H,39,46)(H,40,47)(H,42,45)/t26-,28-,30-,36?,37?/m0/s1
InChIKeyDYMGNZXYAVYGDH-LUHQOTLBSA-N
XLogP4.09
TPSA154.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.74
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide?
The IUPAC name of (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide (CID 70912065) is (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide.
What is the SMILES notation for (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide?
The canonical SMILES for (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide is CC(C)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)C2(c4ccccc4NC2O3)c2oc(nc2C(=O)NCc2ccc(F)cc2)[C@H](C(C)C)NC1=O.
What is the InChIKey of (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide?
The InChIKey is DYMGNZXYAVYGDH-LUHQOTLBSA-N. The full InChI is InChI=1S/C37H38FN5O6/c1-18(2)28-35-43-29(33(46)39-17-20-9-12-22(38)13-10-20)31(49-35)37-23-7-5-6-8-25(23)41-36(37)48-27-14-11-21(15-24(27)37)16-26(32(45)42-28)40-34(47)30(44)19(3)4/h5-15,18-19,26,28,30,36,41,44H,16-17H2,1-4H3,(H,39,46)(H,40,47)(H,42,45)/t26-,28-,30-,36?,37?/m0/s1.
What are the key properties of (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide?
(16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide has a molecular weight of 667.74 g/mol, XLogP of 4.09, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,19S)-N-[(4-fluorophenyl)methyl]-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-octaene-22-carboxamide is sourced from PubChem (CID 70912065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).