tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate

C34H45FN4O8S — CID 59133785

IUPACtert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCc1cccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@@H]3Cc4cc(F)cc(c4)OCCCCN4CC(CC4=O)C(=O)N3)C2)c1
InChIInChI=1S/C34H45FN4O8S/c1-22-8-7-9-27(14-22)48(44,45)38-11-12-39(33(43)47-34(2,3)4)29(21-38)31(41)28-17-23-15-25(35)19-26(16-23)46-13-6-5-10-37-20-24(18-30(37)40)32(42)36-28/h7-9,14-16,19,24,28-29,31,41H,5-6,10-13,17-18,20-21H2,1-4H3,(H,36,42)/t24?,28-,29+,31-/m0/s1
InChIKeyAMIYDZAPEMKUCF-RHUHGRNGSA-N
MW688.82 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate

tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate (PubChem CID 59133785) has the molecular formula C34H45FN4O8S and a molecular weight of 688.82 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
PubChem CID59133785
Molecular FormulaC34H45FN4O8S
Molecular Weight688.82 g/mol
Exact Mass688.29
IUPAC Nametert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate
SMILESCc1cccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@@H]3Cc4cc(F)cc(c4)OCCCCN4CC(CC4=O)C(=O)N3)C2)c1
InChIInChI=1S/C34H45FN4O8S/c1-22-8-7-9-27(14-22)48(44,45)38-11-12-39(33(43)47-34(2,3)4)29(21-38)31(41)28-17-23-15-25(35)19-26(16-23)46-13-6-5-10-37-20-24(18-30(37)40)32(42)36-28/h7-9,14-16,19,24,28-29,31,41H,5-6,10-13,17-18,20-21H2,1-4H3,(H,36,42)/t24?,28-,29+,31-/m0/s1
InChIKeyAMIYDZAPEMKUCF-RHUHGRNGSA-N
XLogP2.85
TPSA145.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.82
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate (CID 59133785) is tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate is Cc1cccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O)[C@@H]3Cc4cc(F)cc(c4)OCCCCN4CC(CC4=O)C(=O)N3)C2)c1.
What is the InChIKey of tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
The InChIKey is AMIYDZAPEMKUCF-RHUHGRNGSA-N. The full InChI is InChI=1S/C34H45FN4O8S/c1-22-8-7-9-27(14-22)48(44,45)38-11-12-39(33(43)47-34(2,3)4)29(21-38)31(41)28-17-23-15-25(35)19-26(16-23)46-13-6-5-10-37-20-24(18-30(37)40)32(42)36-28/h7-9,14-16,19,24,28-29,31,41H,5-6,10-13,17-18,20-21H2,1-4H3,(H,36,42)/t24?,28-,29+,31-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate?
tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate has a molecular weight of 688.82 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(S)-[(3S)-17-fluoro-5,8-dioxo-14-oxa-4,9-diazatricyclo[13.3.1.16,9]icosa-1(19),15,17-trien-3-yl]-hydroxymethyl]-4-(3-methylphenyl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 59133785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).