2-amino-N-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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

C42H40Cl2N6O7S2 — CID 123497831

About 2-amino-N-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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 123497831) has the molecular formula C42H40Cl2N6O7S2 and a molecular weight of 875.86 g/mol. Its IUPAC name is 2-amino-N-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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: 123497831
• Molecular Formula: C42H40Cl2N6O7S2
• Molecular Weight: 875.86 g/mol
• Exact Mass: 874.18
• IUPAC Name: 2-amino-N-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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(c4OC2SCCSO)-c2cccc4[nH]c(Cl)c(c24)-c2oc(nc2Cl)-c2nc(oc23)C(C(C)C)NC1=O
• InChI: InChI=1S/C42H40Cl2N6O7S2/c1-17(2)29(45)38(53)47-25-16-19-11-12-26(51)23(15-19)42-22-9-5-8-21(32(22)56-41(42)58-13-14-59-54)20-7-6-10-24-27(20)28(35(43)46-24)33-36(44)50-40(55-33)31-34(42)57-39(49-31)30(18(3)4)48-37(25)52/h5-12,15,17-18,25,29-30,41,46,51,54H,13-14,16,45H2,1-4H3,(H,47,53)(H,48,52)
• InChIKey: DHXVCFZYVZSBCN-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 201.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	875.86
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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 123497831) is 2-amino-N-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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(c4OC2SCCSO)-c2cccc4[nH]c(Cl)c(c24)-c2oc(nc2Cl)-c2nc(oc23)C(C(C)C)NC1=O.

What is the InChIKey of 2-amino-N-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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 DHXVCFZYVZSBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40Cl2N6O7S2/c1-17(2)29(45)38(53)47-25-16-19-11-12-26(51)23(15-19)42-22-9-5-8-21(32(22)56-41(42)58-13-14-59-54)20-7-6-10-24-27(20)28(35(43)46-24)33-36(44)50-40(55-33)31-34(42)57-39(49-31)30(18(3)4)48-37(25)52/h5-12,15,17-18,25,29-30,41,46,51,54H,13-14,16,45H2,1-4H3,(H,47,53)(H,48,52).

What are the key properties of 2-amino-N-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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 875.86 g/mol, XLogP of 8.30, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[3,35-dichloro-18-hydroxy-21-(2-hydroxysulfanylethylsulfanyl)-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 123497831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).