2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide

C44H43ClN6O7S — CID 123355365

About 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide

2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide (PubChem CID 123355365) has the molecular formula C44H43ClN6O7S and a molecular weight of 835.38 g/mol. Its IUPAC name is 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide
• PubChem CID: 123355365
• Molecular Formula: C44H43ClN6O7S
• Molecular Weight: 835.38 g/mol
• Exact Mass: 834.26
• IUPAC Name: 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide
• SMILES: CC(C)C(N)C(=O)NC1Cc2ccc(O)c(c2)C23c4cccc(c4OC2SO)-c2cccc4[nH]c(C5CCC5)c(c24)-c2oc(nc2Cl)-c2nc(oc23)C(C(C)C)NC1=O
• InChI: InChI=1S/C44H43ClN6O7S/c1-18(2)31(46)40(54)48-27-17-20-14-15-28(52)25(16-20)44-24-12-6-11-23(35(24)57-43(44)59-55)22-10-7-13-26-29(22)30(33(47-26)21-8-5-9-21)36-38(45)51-42(56-36)34-37(44)58-41(50-34)32(19(3)4)49-39(27)53/h6-7,10-16,18-19,21,27,31-32,43,47,52,55H,5,8-9,17,46H2,1-4H3,(H,48,54)(H,49,53)
• InChIKey: XBZVMWJFPVFMIW-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 201.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	835.38
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide?

The IUPAC name of 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide (CID 123355365) is 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide.

What is the SMILES notation for 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide?

The canonical SMILES for 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide is CC(C)C(N)C(=O)NC1Cc2ccc(O)c(c2)C23c4cccc(c4OC2SO)-c2cccc4[nH]c(C5CCC5)c(c24)-c2oc(nc2Cl)-c2nc(oc23)C(C(C)C)NC1=O.

What is the InChIKey of 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide?

The InChIKey is XBZVMWJFPVFMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43ClN6O7S/c1-18(2)31(46)40(54)48-27-17-20-14-15-28(52)25(16-20)44-24-12-6-11-23(35(24)57-43(44)59-55)22-10-7-13-26-29(22)30(33(47-26)21-8-5-9-21)36-38(45)51-42(56-36)34-37(44)58-41(50-34)32(19(3)4)49-39(27)53/h6-7,10-16,18-19,21,27,31-32,43,47,52,55H,5,8-9,17,46H2,1-4H3,(H,48,54)(H,49,53).

What are the key properties of 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide?

2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide has a molecular weight of 835.38 g/mol, XLogP of 8.18, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-(3-chloro-35-cyclobutyl-18-hydroxy-21-hydroxysulfanyl-12-oxo-10-propan-2-yl-8,22,39-trioxa-4,11,34,38-tetrazanonacyclo[27.6.1.12,5.16,9.115,19.07,20.020,24.023,28.033,36]nonatriaconta-1(35),2,4,6,9(38),15(37),16,18,23(28),24,26,29(36),30,32-tetradecaen-13-yl)-3-methylbutanamide is sourced from PubChem (CID 123355365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).