(2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide

C41H35Br2N5O6 — CID 59162930

About (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide

(2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide (PubChem CID 59162930) has the molecular formula C41H35Br2N5O6 and a molecular weight of 853.57 g/mol. Its IUPAC name is (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide
• PubChem CID: 59162930
• Molecular Formula: C41H35Br2N5O6
• Molecular Weight: 853.57 g/mol
• Exact Mass: 851.10
• IUPAC Name: (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide
• SMILES: CC(C)[C@H](O)C(=O)NC1Cc2ccc3c(c2)C24c5cc(Br)cc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2oc(nc2Br)-c2nc(oc24)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C41H35Br2N5O6/c1-16(2)29-38-46-31-34(54-38)41-24-12-18(13-26(36(50)45-29)44-37(51)32(49)17(3)4)8-11-27(24)52-40(41)47-30-23(14-20(42)15-25(30)41)21-7-5-6-19-9-10-22(28(19)21)33-35(43)48-39(31)53-33/h5-8,10-12,14-17,26,29,32,40,47,49H,9,13H2,1-4H3,(H,44,51)(H,45,50)/t26?,29-,32-,40-,41?/m0/s1
• InChIKey: FMOOMPGYHPWYFD-KEXPBQKISA-N
• XLogP: 7.17
• TPSA: 151.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.57
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide?

The IUPAC name of (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide (CID 59162930) is (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide.

What is the SMILES notation for (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide?

The canonical SMILES for (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide is CC(C)[C@H](O)C(=O)NC1Cc2ccc3c(c2)C24c5cc(Br)cc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2oc(nc2Br)-c2nc(oc24)[C@H](C(C)C)NC1=O.

What is the InChIKey of (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide?

The InChIKey is FMOOMPGYHPWYFD-KEXPBQKISA-N. The full InChI is InChI=1S/C41H35Br2N5O6/c1-16(2)29-38-46-31-34(54-38)41-24-12-18(13-26(36(50)45-29)44-37(51)32(49)17(3)4)8-11-27(24)52-40(41)47-30-23(14-20(42)15-25(30)41)21-7-5-6-19-9-10-22(28(19)21)33-35(43)48-39(31)53-33/h5-8,10-12,14-17,26,29,32,40,47,49H,9,13H2,1-4H3,(H,44,51)(H,45,50)/t26?,29-,32-,40-,41?/m0/s1.

What are the key properties of (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide?

(2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide has a molecular weight of 853.57 g/mol, XLogP of 7.17, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(10S,21S)-3,26-dibromo-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]-2-hydroxy-3-methylbutanamide is sourced from PubChem (CID 59162930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).