(16S,19S)-N-(2,3-dihydro-1H-inden-1-yl)-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

C39H41N5O6 — CID 70912040

IUPAC(16S,19S)-N-(2,3-dihydro-1H-inden-1-yl)-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)NC2CCc3ccccc32)[C@H](C(C)C)NC1=O
InChIInChI=1S/C39H41N5O6/c1-19(2)30-37-44-31(35(47)40-26-15-14-22-9-5-6-10-23(22)26)33(50-37)39-24-11-7-8-12-27(24)42-38(39)49-29-16-13-21(17-25(29)39)18-28(34(46)43-30)41-36(48)32(45)20(3)4/h5-13,16-17,19-20,26,28,30,32,38,42,45H,14-15,18H2,1-4H3,(H,40,47)(H,41,48)(H,43,46)/t26?,28-,30-,32-,38?,39?/m0/s1
InChIKeyNGWWEIKFMKFIJT-ZPIRXRRBSA-N
MW675.79 g/mol
LogP4.44
Rot. Bonds6

About (16S,19S)-N-(2,3-dihydro-1H-inden-1-yl)-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-(2,3-dihydro-1H-inden-1-yl)-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 70912040) has the molecular formula C39H41N5O6 and a molecular weight of 675.79 g/mol. Its IUPAC name is (16S,19S)-N-(2,3-dihydro-1H-inden-1-yl)-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-(2,3-dihydro-1H-inden-1-yl)-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 CID70912040
Molecular FormulaC39H41N5O6
Molecular Weight675.79 g/mol
Exact Mass675.31
IUPAC Name(16S,19S)-N-(2,3-dihydro-1H-inden-1-yl)-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)NC2CCc3ccccc32)[C@H](C(C)C)NC1=O
InChIInChI=1S/C39H41N5O6/c1-19(2)30-37-44-31(35(47)40-26-15-14-22-9-5-6-10-23(22)26)33(50-37)39-24-11-7-8-12-27(24)42-38(39)49-29-16-13-21(17-25(29)39)18-28(34(46)43-30)41-36(48)32(45)20(3)4/h5-13,16-17,19-20,26,28,30,32,38,42,45H,14-15,18H2,1-4H3,(H,40,47)(H,41,48)(H,43,46)/t26?,28-,30-,32-,38?,39?/m0/s1
InChIKeyNGWWEIKFMKFIJT-ZPIRXRRBSA-N
XLogP4.44
TPSA154.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.79
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (16S,19S)-N-(2,3-dihydro-1H-inden-1-yl)-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-(2,3-dihydro-1H-inden-1-yl)-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-(2,3-dihydro-1H-inden-1-yl)-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 70912040) is (16S,19S)-N-(2,3-dihydro-1H-inden-1-yl)-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-(2,3-dihydro-1H-inden-1-yl)-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-(2,3-dihydro-1H-inden-1-yl)-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)NC2CCc3ccccc32)[C@H](C(C)C)NC1=O.
What is the InChIKey of (16S,19S)-N-(2,3-dihydro-1H-inden-1-yl)-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 NGWWEIKFMKFIJT-ZPIRXRRBSA-N. The full InChI is InChI=1S/C39H41N5O6/c1-19(2)30-37-44-31(35(47)40-26-15-14-22-9-5-6-10-23(22)26)33(50-37)39-24-11-7-8-12-27(24)42-38(39)49-29-16-13-21(17-25(29)39)18-28(34(46)43-30)41-36(48)32(45)20(3)4/h5-13,16-17,19-20,26,28,30,32,38,42,45H,14-15,18H2,1-4H3,(H,40,47)(H,41,48)(H,43,46)/t26?,28-,30-,32-,38?,39?/m0/s1.
What are the key properties of (16S,19S)-N-(2,3-dihydro-1H-inden-1-yl)-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-(2,3-dihydro-1H-inden-1-yl)-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 675.79 g/mol, XLogP of 4.44, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,19S)-N-(2,3-dihydro-1H-inden-1-yl)-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 70912040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).