2-bromo-3-methyl-N-[(10S,21S)-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

C41H36BrN5O5 — CID 59163002

About 2-bromo-3-methyl-N-[(10S,21S)-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

2-bromo-3-methyl-N-[(10S,21S)-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 59163002) has the molecular formula C41H36BrN5O5 and a molecular weight of 758.67 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[(10S,21S)-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: 2-bromo-3-methyl-N-[(10S,21S)-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: 59163002
• Molecular Formula: C41H36BrN5O5
• Molecular Weight: 758.67 g/mol
• Exact Mass: 757.19
• IUPAC Name: 2-bromo-3-methyl-N-[(10S,21S)-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
• SMILES: CC(C)C(Br)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C41H36BrN5O5/c1-18(2)31(42)37(49)44-27-16-20-11-14-28-26(15-20)41-25-10-6-9-23(33(25)47-40(41)51-28)22-8-5-7-21-12-13-24(30(21)22)29-17-43-38(50-29)34-35(41)52-39(46-34)32(19(3)4)45-36(27)48/h5-11,13-15,17-19,27,31-32,40,47H,12,16H2,1-4H3,(H,44,49)(H,45,48)/t27?,31?,32-,40-,41?/m0/s1
• InChIKey: SMAHKURHCBPCCJ-SQILSNBCSA-N
• XLogP: 7.05
• TPSA: 131.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.67
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[(10S,21S)-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 2-bromo-3-methyl-N-[(10S,21S)-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 59163002) is 2-bromo-3-methyl-N-[(10S,21S)-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 2-bromo-3-methyl-N-[(10S,21S)-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 2-bromo-3-methyl-N-[(10S,21S)-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(Br)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5N[C@H]2O3)-c2cccc3c2C(=CC3)c2cnc(o2)-c2nc(oc24)[C@H](C(C)C)NC1=O.

What is the InChIKey of 2-bromo-3-methyl-N-[(10S,21S)-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 SMAHKURHCBPCCJ-SQILSNBCSA-N. The full InChI is InChI=1S/C41H36BrN5O5/c1-18(2)31(42)37(49)44-27-16-20-11-14-28-26(15-20)41-25-10-6-9-23(33(25)47-40(41)51-28)22-8-5-7-21-12-13-24(30(21)22)29-17-43-38(50-29)34-35(41)52-39(46-34)32(19(3)4)45-36(27)48/h5-11,13-15,17-19,27,31-32,40,47H,12,16H2,1-4H3,(H,44,49)(H,45,48)/t27?,31?,32-,40-,41?/m0/s1.

What are the key properties of 2-bromo-3-methyl-N-[(10S,21S)-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?

2-bromo-3-methyl-N-[(10S,21S)-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 758.67 g/mol, XLogP of 7.05, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-methyl-N-[(10S,21S)-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 59163002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).