(2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide

C41H34Cl3N5O6 — CID 59162965

IUPAC(2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide
SMILESCC(C)[C@H](O)C(=O)NC1Cc2ccc3c(c2)C24c5cc(Cl)cc(c5N[C@H]2O3)-c2cccc3c2C(=C(Cl)C3)c2oc(nc2Cl)-c2nc(oc24)[C@H](C(C)C)NC1=O
InChIInChI=1S/C41H34Cl3N5O6/c1-15(2)29-38-47-31-34(55-38)41-22-10-17(11-25(36(51)46-29)45-37(52)32(50)16(3)4)8-9-26(22)53-40(41)48-30-21(13-19(42)14-23(30)41)20-7-5-6-18-12-24(43)28(27(18)20)33-35(44)49-39(31)54-33/h5-10,13-16,25,29,32,40,48,50H,11-12H2,1-4H3,(H,45,52)(H,46,51)/t25?,29-,32-,40-,41?/m0/s1
InChIKeyGPZVEQWEFNRNJQ-FOCQYHIBSA-N
MW799.11 g/mol
LogP7.52
Rot. Bonds4

About (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide

(2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide (PubChem CID 59162965) has the molecular formula C41H34Cl3N5O6 and a molecular weight of 799.11 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide
PubChem CID59162965
Molecular FormulaC41H34Cl3N5O6
Molecular Weight799.11 g/mol
Exact Mass797.16
IUPAC Name(2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide
SMILESCC(C)[C@H](O)C(=O)NC1Cc2ccc3c(c2)C24c5cc(Cl)cc(c5N[C@H]2O3)-c2cccc3c2C(=C(Cl)C3)c2oc(nc2Cl)-c2nc(oc24)[C@H](C(C)C)NC1=O
InChIInChI=1S/C41H34Cl3N5O6/c1-15(2)29-38-47-31-34(55-38)41-22-10-17(11-25(36(51)46-29)45-37(52)32(50)16(3)4)8-9-26(22)53-40(41)48-30-21(13-19(42)14-23(30)41)20-7-5-6-18-12-24(43)28(27(18)20)33-35(44)49-39(31)54-33/h5-10,13-16,25,29,32,40,48,50H,11-12H2,1-4H3,(H,45,52)(H,46,51)/t25?,29-,32-,40-,41?/m0/s1
InChIKeyGPZVEQWEFNRNJQ-FOCQYHIBSA-N
XLogP7.52
TPSA151.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.11
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide?
The IUPAC name of (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide (CID 59162965) is (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide.
What is the SMILES notation for (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide?
The canonical SMILES for (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide is CC(C)[C@H](O)C(=O)NC1Cc2ccc3c(c2)C24c5cc(Cl)cc(c5N[C@H]2O3)-c2cccc3c2C(=C(Cl)C3)c2oc(nc2Cl)-c2nc(oc24)[C@H](C(C)C)NC1=O.
What is the InChIKey of (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide?
The InChIKey is GPZVEQWEFNRNJQ-FOCQYHIBSA-N. The full InChI is InChI=1S/C41H34Cl3N5O6/c1-15(2)29-38-47-31-34(55-38)41-22-10-17(11-25(36(51)46-29)45-37(52)32(50)16(3)4)8-9-26(22)53-40(41)48-30-21(13-19(42)14-23(30)41)20-7-5-6-18-12-24(43)28(27(18)20)33-35(44)49-39(31)54-33/h5-10,13-16,25,29,32,40,48,50H,11-12H2,1-4H3,(H,45,52)(H,46,51)/t25?,29-,32-,40-,41?/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide?
(2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide has a molecular weight of 799.11 g/mol, XLogP of 7.52, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-methyl-N-[(10S,21S)-3,26,35-trichloro-12-oxo-10-propan-2-yl-8,37,40-trioxa-4,11,22,39-tetrazadecacyclo[27.6.1.12,5.16,9.115,19.118,21.07,20.020,24.023,28.033,36]tetraconta-1(35),2,4,6,9(39),15(38),16,18,23(28),24,26,29,31,33(36)-tetradecaen-13-yl]butanamide is sourced from PubChem (CID 59162965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).