3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate

C75H82Cl2N10O16S — CID 91311444

About 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate

3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate (PubChem CID 91311444) has the molecular formula C75H82Cl2N10O16S and a molecular weight of 1482.51 g/mol. Its IUPAC name is 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate.

Molecular Properties

• Compound Name: 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate
• PubChem CID: 91311444
• Molecular Formula: C75H82Cl2N10O16S
• Molecular Weight: 1482.51 g/mol
• Exact Mass: 1480.50
• IUPAC Name: 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate
• SMILES: CC(=O)Oc1ccccc1.CCCCCCCCCCCCOC(=O)C(C)OC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)Nc2cc(C(=O)OC(C)C(C)=O)ccc2Cl)n2nnc3ccccc32)c1.CCCOC(=O)Cn1nnnc1SCc1ccc(Oc2cc(C(N)=O)c(O)c3ccccc23)c(C)c1
• InChI: InChI=1S/C42H49Cl2N5O9.C25H25N5O5S.C8H8O2/c1-5-6-7-8-9-10-11-12-13-16-23-56-40(53)28(4)58-42(55)30-20-22-32(44)35(25-30)46-39(52)37(49-36-18-15-14-17-33(36)47-48-49)38(51)45-34-24-29(19-21-31(34)43)41(54)57-27(3)26(2)50;1-3-10-34-22(31)13-30-25(27-28-29-30)36-14-16-8-9-20(15(2)11-16)35-21-12-19(24(26)33)23(32)18-7-5-4-6-17(18)21;1-7(9)10-8-5-3-2-4-6-8/h14-15,17-22,24-25,27-28,37H,5-13,16,23H2,1-4H3,(H,45,51)(H,46,52);4-9,11-12,32H,3,10,13-14H2,1-2H3,(H2,26,33);2-6H,1H3
• InChIKey: IRCPUZQZESCAJI-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 353.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.51
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate?

The IUPAC name of 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate (CID 91311444) is 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate.

What is the SMILES notation for 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate?

The canonical SMILES for 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate is CC(=O)Oc1ccccc1.CCCCCCCCCCCCOC(=O)C(C)OC(=O)c1ccc(Cl)c(NC(=O)C(C(=O)Nc2cc(C(=O)OC(C)C(C)=O)ccc2Cl)n2nnc3ccccc32)c1.CCCOC(=O)Cn1nnnc1SCc1ccc(Oc2cc(C(N)=O)c(O)c3ccccc23)c(C)c1.

What is the InChIKey of 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate?

The InChIKey is IRCPUZQZESCAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49Cl2N5O9.C25H25N5O5S.C8H8O2/c1-5-6-7-8-9-10-11-12-13-16-23-56-40(53)28(4)58-42(55)30-20-22-32(44)35(25-30)46-39(52)37(49-36-18-15-14-17-33(36)47-48-49)38(51)45-34-24-29(19-21-31(34)43)41(54)57-27(3)26(2)50;1-3-10-34-22(31)13-30-25(27-28-29-30)36-14-16-8-9-20(15(2)11-16)35-21-12-19(24(26)33)23(32)18-7-5-4-6-17(18)21;1-7(9)10-8-5-3-2-4-6-8/h14-15,17-22,24-25,27-28,37H,5-13,16,23H2,1-4H3,(H,45,51)(H,46,52);4-9,11-12,32H,3,10,13-14H2,1-2H3,(H2,26,33);2-6H,1H3.

What are the key properties of 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate?

3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate has a molecular weight of 1482.51 g/mol, XLogP of 14.29, 33 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-oxobutan-2-yl 3-[[2-(benzotriazol-1-yl)-3-[2-chloro-5-(1-dodecoxy-1-oxopropan-2-yl)oxycarbonylanilino]-3-oxopropanoyl]amino]-4-chlorobenzoate;phenyl acetate;propyl 2-[5-[[4-(3-carbamoyl-4-hydroxynaphthalen-1-yl)oxy-3-methylphenyl]methylsulfanyl]tetrazol-1-yl]acetate is sourced from PubChem (CID 91311444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).