[1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate

C41H36Cl2N5O9P — CID 160631428

About [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate

[1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate (PubChem CID 160631428) has the molecular formula C41H36Cl2N5O9P and a molecular weight of 844.64 g/mol. Its IUPAC name is [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate
• PubChem CID: 160631428
• Molecular Formula: C41H36Cl2N5O9P
• Molecular Weight: 844.64 g/mol
• Exact Mass: 843.16
• IUPAC Name: [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate
• SMILES: CC(C)C(OP(=O)(O)O)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2C(=C(Cl)C3)c2oc(nc2Cl)-c2nc(oc24)C(C(C)C)NC1=O
• InChI: InChI=1S/C41H36Cl2N5O9P/c1-16(2)29-38-46-31-34(56-38)41-22-10-6-9-21(20-8-5-7-19-15-24(42)28(27(19)20)33-35(43)48-39(31)55-33)30(22)47-40(41)54-26-12-11-18(13-23(26)41)14-25(36(49)45-29)44-37(50)32(17(3)4)57-58(51,52)53/h5-13,16-17,25,29,32,40,47H,14-15H2,1-4H3,(H,44,50)(H,45,49)(H2,51,52,53)
• InChIKey: GLEBSUKVIQURNP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 198.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.64
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate?

The IUPAC name of [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate (CID 160631428) is [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate?

The canonical SMILES for [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate is CC(C)C(OP(=O)(O)O)C(=O)NC1Cc2ccc3c(c2)C24c5cccc(c5NC2O3)-c2cccc3c2C(=C(Cl)C3)c2oc(nc2Cl)-c2nc(oc24)C(C(C)C)NC1=O.

What is the InChIKey of [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate?

The InChIKey is GLEBSUKVIQURNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36Cl2N5O9P/c1-16(2)29-38-46-31-34(56-38)41-22-10-6-9-21(20-8-5-7-19-15-24(42)28(27(19)20)33-35(43)48-39(31)55-33)30(22)47-40(41)54-26-12-11-18(13-23(26)41)14-25(36(49)45-29)44-37(50)32(17(3)4)57-58(51,52)53/h5-13,16-17,25,29,32,40,47H,14-15H2,1-4H3,(H,44,50)(H,45,49)(H2,51,52,53).

What are the key properties of [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate?

[1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate has a molecular weight of 844.64 g/mol, XLogP of 6.98, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,35-dichloro-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)amino]-3-methyl-1-oxobutan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 160631428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).