(16S,19S)-N-(2-hydroxyethyl)-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

C32H37N5O7 — CID 70911949

IUPAC(16S,19S)-N-(2-hydroxyethyl)-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)NCCO)[C@H](C(C)C)NC1=O
InChIInChI=1S/C32H37N5O7/c1-15(2)23-30-37-24(28(41)33-11-12-38)26(44-30)32-18-7-5-6-8-20(18)35-31(32)43-22-10-9-17(13-19(22)32)14-21(27(40)36-23)34-29(42)25(39)16(3)4/h5-10,13,15-16,21,23,25,31,35,38-39H,11-12,14H2,1-4H3,(H,33,41)(H,34,42)(H,36,40)/t21-,23-,25-,31?,32?/m0/s1
InChIKeyNJSVARXEMTXPGA-MZEGDOHVSA-N
MW603.68 g/mol
LogP1.75
Rot. Bonds7

About (16S,19S)-N-(2-hydroxyethyl)-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-hydroxyethyl)-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 70911949) has the molecular formula C32H37N5O7 and a molecular weight of 603.68 g/mol. Its IUPAC name is (16S,19S)-N-(2-hydroxyethyl)-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-hydroxyethyl)-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 CID70911949
Molecular FormulaC32H37N5O7
Molecular Weight603.68 g/mol
Exact Mass603.27
IUPAC Name(16S,19S)-N-(2-hydroxyethyl)-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)NCCO)[C@H](C(C)C)NC1=O
InChIInChI=1S/C32H37N5O7/c1-15(2)23-30-37-24(28(41)33-11-12-38)26(44-30)32-18-7-5-6-8-20(18)35-31(32)43-22-10-9-17(13-19(22)32)14-21(27(40)36-23)34-29(42)25(39)16(3)4/h5-10,13,15-16,21,23,25,31,35,38-39H,11-12,14H2,1-4H3,(H,33,41)(H,34,42)(H,36,40)/t21-,23-,25-,31?,32?/m0/s1
InChIKeyNJSVARXEMTXPGA-MZEGDOHVSA-N
XLogP1.75
TPSA175.05 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.68
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (16S,19S)-N-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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 70911949) is (16S,19S)-N-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-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)NCCO)[C@H](C(C)C)NC1=O.
What is the InChIKey of (16S,19S)-N-(2-hydroxyethyl)-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 NJSVARXEMTXPGA-MZEGDOHVSA-N. The full InChI is InChI=1S/C32H37N5O7/c1-15(2)23-30-37-24(28(41)33-11-12-38)26(44-30)32-18-7-5-6-8-20(18)35-31(32)43-22-10-9-17(13-19(22)32)14-21(27(40)36-23)34-29(42)25(39)16(3)4/h5-10,13,15-16,21,23,25,31,35,38-39H,11-12,14H2,1-4H3,(H,33,41)(H,34,42)(H,36,40)/t21-,23-,25-,31?,32?/m0/s1.
What are the key properties of (16S,19S)-N-(2-hydroxyethyl)-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-hydroxyethyl)-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 603.68 g/mol, XLogP of 1.75, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,19S)-N-(2-hydroxyethyl)-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 70911949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).